3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-1-(2-methoxyethyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 663670
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(c(=O)n(c2c(c1)cc1c(c2)CCC1)CCOC)CN(CC1OCCOC1)C
• Canonical SMILES: COCCn1c(=O)c(CN(CC2COCCO2)C)cc2c1cc1CCCc1c2
• InChI: InChI=1S/C22H30N2O4/c1-23(14-20-15-27-8-9-28-20)13-19-11-18-10-16-4-3-5-17(16)12-21(18)24(22(19)25)6-7-26-2/h10-12,20H,3-9,13-15H2,1-2H3
• InChIKey: HFLAQKKEBBPGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-1-(2-methoxyethyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-1-(2-methoxyethyl)-6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-1-(2-methoxyethyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4468604
• LogD (pH = 7.4): 1.3194041
• Log P: 2.0397353
• 摩尔折射率: 109.9666 cm^3
• 极化性: 42.082703 Å^3
• 极化表面积: 51.24 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: 1.99
• LOG S: -1.33
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6