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

• ChemBase编号: 833898
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)CC1CCCC1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1)CC1CCCC1
• InChI: InChI=1S/C25H33N3O4/c1-27(2)25-19(11-18-12-22-23(32-16-31-22)13-21(18)26-25)14-28(15-20-8-5-9-30-20)24(29)10-17-6-3-4-7-17/h11-13,17,20H,3-10,14-16H2,1-2H3
• InChIKey: CYACUVLHPKPLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-cyclopentyl-N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-cyclopentyl-N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-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): 3.3365386
• LogD (pH = 7.4): 3.8861415
• Log P: 3.9010506
• 摩尔折射率: 122.7332 cm^3
• 极化性: 48.597218 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: 5.1
• LOG S: -4.26
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 6