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

• ChemBase编号: 559360
• 分子式: C23H23N3OS
• 平均质量: 389.51322
• 单一同位素质量: 389.15618337
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1cc2ccccc2n(c1=O)C)Cc1ccccn1
• InChI: InChI=1S/C23H23N3OS/c1-17-10-12-28-22(17)16-26(15-20-8-5-6-11-24-20)14-19-13-18-7-3-4-9-21(18)25(2)23(19)27/h3-13H,14-16H2,1-2H3
• InChIKey: UZDGINDHBVTAIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4716706
• LogD (pH = 7.4): 3.8649423
• Log P: 4.0237827
• 摩尔折射率: 114.7309 cm^3
• 极化性: 43.74352 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.44
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6