1-methyl-3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 719698
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(C(c1ncccc1)C)C
• Canonical SMILES: CC(N(Cc1cc2ccccc2n(c1=O)C)C)c1ccccn1
• InChI: InChI=1S/C19H21N3O/c1-14(17-9-6-7-11-20-17)21(2)13-16-12-15-8-4-5-10-18(15)22(3)19(16)23/h4-12,14H,13H2,1-3H3
• InChIKey: FHSRSJGKZVELFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)quinolin-2-one
• 别名: 1-methyl-3-{[methyl(1-pyridin-2-ylethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.62
• LOG S: -2.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.7515679
• LogD (pH = 7.4): 2.233837
• Log P: 2.441771
• 摩尔折射率: 92.6811 cm^3
• 极化性: 35.59641 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0