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

• ChemBase编号: 713811
• 分子式: C28H30FN3O5
• 平均质量: 507.5533032
• 单一同位素质量: 507.2169493
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)CCC(=O)c1ccc(cc1)F)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1
• InChI: InChI=1S/C28H30FN3O5/c1-31(2)28-20(12-19-13-25-26(37-17-36-25)14-23(19)30-28)15-32(16-22-4-3-11-35-22)27(34)10-9-24(33)18-5-7-21(29)8-6-18/h5-8,12-14,22H,3-4,9-11,15-17H2,1-2H3
• InChIKey: NGJKDIZDPKRYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.993061
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.2008078
• LogD (pH = 7.4): 3.7504103
• Log P: 3.765319
• 摩尔折射率: 136.4837 cm^3
• 极化性: 53.120632 Å^3
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.18
• LOG S: -4.77
• 极化表面积: 81.2 Å^2
• 可自由旋转的化学键: 8