7-chloro-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 746280
• 分子式: C25H22ClN3O3
• 平均质量: 447.91348
• 单一同位素质量: 447.13496926
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNCC1Oc2c(OC1)cccc2)Cc1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C25H22ClN3O3/c26-19-9-8-17-11-18(13-27-14-21-16-31-23-6-1-2-7-24(23)32-21)25(30)29(22(17)12-19)15-20-5-3-4-10-28-20/h1-12,21,27H,13-16H2
• InChIKey: OAHTUAVYEYWAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-1-(pyridin-2-ylmethyl)quinolin-2-one
• 别名: 7-chloro-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-1-(2-pyridinylmethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7889935
• LogD (pH = 7.4): 2.524032
• Log P: 3.468624
• 摩尔折射率: 122.4139 cm^3
• 极化性: 47.661293 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.48
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6