1-(4-chlorophenyl)-N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 673930
• 分子式: C28H30ClN3O4
• 平均质量: 508.0085
• 单一同位素质量: 507.19248414
• SMILES: C1(C(=O)N(Cc2c(nc3c(c2)cc2c(c3)OCO2)N(C)C)CC2OCCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1
• InChI: InChI=1S/C28H30ClN3O4/c1-31(2)26-19(12-18-13-24-25(36-17-35-24)14-23(18)30-26)15-32(16-22-4-3-11-34-22)27(33)28(9-10-28)20-5-7-21(29)8-6-20/h5-8,12-14,22H,3-4,9-11,15-17H2,1-2H3
• InChIKey: CLZJLGVCGLKNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(tetrahydro-2-furanylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5526657
• LogD (pH = 7.4): 5.102266
• Log P: 5.1171746
• 摩尔折射率: 138.3569 cm^3
• 极化性: 54.528385 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.63
• LOG S: -5.61
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6