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

• ChemBase编号: 670503
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)CCC=C)CC1OCCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1cc2cc3OCOc3cc2nc1N(C)C)CC1CCCO1
• InChI: InChI=1S/C23H29N3O4/c1-4-5-8-22(27)26(14-18-7-6-9-28-18)13-17-10-16-11-20-21(30-15-29-20)12-19(16)24-23(17)25(2)3/h4,10-12,18H,1,5-9,13-15H2,2-3H3
• InChIKey: XDIWRBPAPQHYPJ-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)pent-4-enamide
• IUPAC传统名: N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide
• 别名: N-{[6-(dimethylamino)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(tetrahydro-2-furanylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7646892
• LogD (pH = 7.4): 3.3142917
• Log P: 3.3292007
• 摩尔折射率: 115.4299 cm^3
• 极化性: 45.401062 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: 4.11
• LOG S: -3.67
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7