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

• ChemBase编号: 743763
• 分子式: C33H37N5O5
• 平均质量: 583.67738
• 单一同位素质量: 583.27946931
• SMILES: c1(c(CN(C(=O)c2cc(N3C(=O)NCC3)ccc2)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1
• InChI: InChI=1S/C33H37N5O5/c39-32(24-7-4-8-27(18-24)38-12-10-34-33(38)40)37(11-9-23-5-2-1-3-6-23)21-26-17-25-19-29-30(43-22-42-29)20-28(25)35-31(26)36-13-15-41-16-14-36/h4-5,7-8,17-20H,1-3,6,9-16,21-22H2,(H,34,40)
• InChIKey: PTVDRDXMYWIZED-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}-3-(2-oxoimidazolidin-1-yl)benzamide
• 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}-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-{[6-(4-morpholinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6688635
• LogD (pH = 7.4): 4.1447816
• Log P: 4.156301
• 摩尔折射率: 163.9035 cm^3
• 极化性: 63.0212 Å^3
• 极化表面积: 96.47 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: 6
• 质子供体: 1
• Log P: 5.37
• LOG S: -7.96
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 8