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

• ChemBase编号: 443372
• 分子式: C20H24ClN3O4
• 平均质量: 405.87526
• 单一同位素质量: 405.14553394
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCCN1CCOCC1)CC(=C)Cl
• Canonical SMILES: ClC(=C)Cn1c(=O)c(CNCCN2CCOCC2)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C20H24ClN3O4/c1-14(21)12-24-17-10-19-18(27-13-28-19)9-15(17)8-16(20(24)25)11-22-2-3-23-4-6-26-7-5-23/h8-10,22H,1-7,11-13H2
• InChIKey: OMMLOUGEMALPCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6434792
• LogD (pH = 7.4): 0.035254244
• Log P: 1.2930768
• 摩尔折射率: 107.6984 cm^3
• 极化性: 41.665924 Å^3
• 极化表面积: 63.27 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -0.41
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7