N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide

• ChemBase编号: 818737
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(c(CN(C(=O)C(C)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C29H33N3O4/c1-19(2)29(33)32(16-20-6-7-26-27(12-20)36-18-35-26)17-24-14-23-13-21-4-3-5-22(21)15-25(23)30-28(24)31-8-10-34-11-9-31/h6-7,12-15,19H,3-5,8-11,16-18H2,1-2H3
• InChIKey: JFLCZPLOMPYDIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-methyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.860899
• LogD (pH = 7.4): 5.3691797
• Log P: 5.382107
• 摩尔折射率: 139.0719 cm^3
• 极化性: 54.35022 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.32
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5