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

• ChemBase编号: 333571
• 分子式: C32H35N5O4
• 平均质量: 553.6514
• 单一同位素质量: 553.26890463
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2)CCn1ccc(n1)C
• InChI: InChI=1S/C32H35N5O4/c1-22-7-9-37(34-22)10-8-31(38)36(19-23-5-6-29-30(15-23)41-21-40-29)20-27-17-26-16-24-3-2-4-25(24)18-28(26)33-32(27)35-11-13-39-14-12-35/h5-7,9,15-18H,2-4,8,10-14,19-21H2,1H3
• InChIKey: WOXUPLFVSWBHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-methyl-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-methylpyrazol-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-methyl-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): 4.087119
• LogD (pH = 7.4): 4.596462
• Log P: 4.6094027
• 摩尔折射率: 167.5637 cm^3
• 极化性: 60.671368 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: 4.62
• LOG S: -6.69
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 8