N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-(morpholin-4-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase编号: 649500
• 分子式: C34H37N5O5
• 平均质量: 595.68808
• 单一同位素质量: 595.27946931
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1c(nc2c(c1)cc1c(c2)OCO1)N1CCOCC1)CCC1=CCCCC1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1
• InChI: InChI=1S/C34H37N5O5/c1-22(31-26-9-5-6-10-27(26)33(40)37-36-31)34(41)39(12-11-23-7-3-2-4-8-23)20-25-17-24-18-29-30(44-21-43-29)19-28(24)35-32(25)38-13-15-42-16-14-38/h5-7,9-10,17-19,22H,2-4,8,11-16,20-21H2,1H3,(H,37,40)
• InChIKey: LIIOXUMYSIYYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-(morpholin-4-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-{[6-(morpholin-4-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.04331
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.4878516
• LogD (pH = 7.4): 4.96373
• Log P: 4.9753394
• 摩尔折射率: 167.9209 cm^3
• 极化性: 64.45363 Å^3
• 极化表面积: 105.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.93
• LOG S: -7.73
• 极化表面积: 109.88 Å^2
• 可自由旋转的化学键: 8