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

• ChemBase编号: 837020
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: c1(c(CN(C(=O)CC)Cc2cc3c(OCO3)cc2)cc2c(n1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: CCC(=O)N(Cc1cc2cc3CCCc3cc2nc1N1CCOCC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31N3O4/c1-2-27(32)31(16-19-6-7-25-26(12-19)35-18-34-25)17-23-14-22-13-20-4-3-5-21(20)15-24(22)29-28(23)30-8-10-33-11-9-30/h6-7,12-15H,2-5,8-11,16-18H2,1H3
• InChIKey: IZOMMNQKTNHZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-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)-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-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): 4.317912
• LogD (pH = 7.4): 4.8261933
• Log P: 4.8391204
• 摩尔折射率: 134.4974 cm^3
• 极化性: 52.507656 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.77
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5