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

• ChemBase编号: 857897
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)/C=C/c1sccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1)/C=C/c1cccs1
• InChI: InChI=1S/C25H27N3O4S/c1-27(2)25-18(11-17-12-22-23(32-16-31-22)13-21(17)26-25)14-28(15-19-5-3-9-30-19)24(29)8-7-20-6-4-10-33-20/h4,6-8,10-13,19H,3,5,9,14-16H2,1-2H3/b8-7+
• InChIKey: CLRCSYUAKOKEQU-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7513697
• LogD (pH = 7.4): 4.3009224
• Log P: 4.315829
• 摩尔折射率: 128.863 cm^3
• 极化性: 50.040573 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: 4.99
• LOG S: -4.94
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6