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

• ChemBase编号: 652227
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)C(CC)CC)CC1OCCC1
• Canonical SMILES: CCC(C(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1)CC
• InChI: InChI=1S/C24H33N3O4/c1-5-16(6-2)24(28)27(14-19-8-7-9-29-19)13-18-10-17-11-21-22(31-15-30-21)12-20(17)25-23(18)26(3)4/h10-12,16,19H,5-9,13-15H2,1-4H3
• InChIKey: SBVIQUYIYZVSDE-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}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-ethyl-N-(oxolan-2-ylmethyl)butanamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-ethyl-N-(tetrahydro-2-furanylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6116638
• LogD (pH = 7.4): 4.161266
• Log P: 4.176175
• 摩尔折射率: 119.9603 cm^3
• 极化性: 47.484028 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.37
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5