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

• ChemBase编号: 656055
• 分子式: C33H37N5O4
• 平均质量: 567.67798
• 单一同位素质量: 567.28455469
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2C)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2)CCn1nc(cc1C)C
• InChI: InChI=1S/C33H37N5O4/c1-22-14-23(2)38(35-22)9-8-32(39)37(19-24-6-7-30-31(15-24)42-21-41-30)20-28-17-27-16-25-4-3-5-26(25)18-29(27)34-33(28)36-10-12-40-13-11-36/h6-7,14-18H,3-5,8-13,19-21H2,1-2H3
• InChIKey: MSMOIQRVOAEBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-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)-3-(3,5-dimethylpyrazol-1-yl)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2847247
• LogD (pH = 7.4): 4.7959986
• Log P: 4.808964
• 摩尔折射率: 172.7134 cm^3
• 极化性: 62.433994 Å^3
• 极化表面积: 81.95 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: 0
• Log P: 4.89
• LOG S: -7.07
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8