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

• ChemBase编号: 468574
• 分子式: C33H33N3O4
• 平均质量: 535.63282
• 单一同位素质量: 535.24710655
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H33N3O4/c1-22-5-8-24(9-6-22)33(37)36(19-23-7-10-30-31(15-23)40-21-39-30)20-28-17-27-16-25-3-2-4-26(25)18-29(27)34-32(28)35-11-13-38-14-12-35/h5-10,15-18H,2-4,11-14,19-21H2,1H3
• InChIKey: PQETWXGSAIOQRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.9850245
• LogD (pH = 7.4): 6.4932556
• Log P: 6.5061803
• 摩尔折射率: 155.5822 cm^3
• 极化性: 59.97133 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: 5.67
• LOG S: -5.31
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6