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

• ChemBase编号: 588670
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)Cc1sccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1)Cc1cccs1
• InChI: InChI=1S/C24H27N3O4S/c1-26(2)24-17(9-16-10-21-22(31-15-30-21)12-20(16)25-24)13-27(14-18-5-3-7-29-18)23(28)11-19-6-4-8-32-19/h4,6,8-10,12,18H,3,5,7,11,13-15H2,1-2H3
• InChIKey: ZEFHUYZTYADYSM-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-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.226226
• LogD (pH = 7.4): 3.775828
• Log P: 3.7907367
• 摩尔折射率: 123.1687 cm^3
• 极化性: 48.36891 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.23
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6