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

• ChemBase编号: 615364
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(c(CN(C(=O)C(C)C)CCC2=CCCCC2)cc2c(n1)cc1c(c2)OCO1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N1CCOCC1)CCC1=CCCCC1)C(C)C
• InChI: InChI=1S/C27H35N3O4/c1-19(2)27(31)30(9-8-20-6-4-3-5-7-20)17-22-14-21-15-24-25(34-18-33-24)16-23(21)28-26(22)29-10-12-32-13-11-29/h6,14-16,19H,3-5,7-13,17-18H2,1-2H3
• InChIKey: PVWSPKDKVCINFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.237779
• LogD (pH = 7.4): 4.713745
• Log P: 4.725267
• 摩尔折射率: 132.8511 cm^3
• 极化性: 52.039528 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.29
• LOG S: -4.3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6