5-(2-chloroprop-2-en-1-yl)-7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 530582
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CN(CCc1ncccc1)C)CC(=C)Cl
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2n(c1=O)CC(=C)Cl)CCc1ccccn1
• InChI: InChI=1S/C22H22ClN3O3/c1-15(23)12-26-19-11-21-20(28-14-29-21)10-16(19)9-17(22(26)27)13-25(2)8-6-18-5-3-4-7-24-18/h3-5,7,9-11H,1,6,8,12-14H2,2H3
• InChIKey: QLNVTFHQJUTGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloroprop-2-en-1-yl)-7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 5-(2-chloroprop-2-en-1-yl)-7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 5-(2-chloro-2-propen-1-yl)-7-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28570464
• LogD (pH = 7.4): 1.4442579
• Log P: 2.701266
• 摩尔折射率: 112.5324 cm^3
• 极化性: 43.24266 Å^3
• 极化表面积: 54.9 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: 2.81
• LOG S: -2.58
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7