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

• ChemBase编号: 364694
• 分子式: C32H33N3O4
• 平均质量: 523.62212
• 单一同位素质量: 523.24710655
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)C(c1ccccc1)c1ccccc1)CC1OCCC1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1
• InChI: InChI=1S/C32H33N3O4/c1-34(2)31-25(16-24-17-28-29(39-21-38-28)18-27(24)33-31)19-35(20-26-14-9-15-37-26)32(36)30(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,16-18,26,30H,9,14-15,19-21H2,1-2H3
• InChIKey: GBNGVTRSSDIIPB-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}-N-(oxolan-2-ylmethyl)-2,2-diphenylacetamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)-2,2-diphenylacetamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2,2-diphenyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.9901366
• LogD (pH = 7.4): 5.5397367
• Log P: 5.5546455
• 摩尔折射率: 150.9483 cm^3
• 极化性: 59.316906 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 5.93
• LOG S: -5.1
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7