8-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 558973
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=c1[nH]c2c(cc1CN1CCCN(CC1)Cc1ccccn1)cccc2C
• InChI: InChI=1S/C22H26N4O/c1-17-6-4-7-18-14-19(22(27)24-21(17)18)15-25-10-5-11-26(13-12-25)16-20-8-2-3-9-23-20/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H,24,27)
• InChIKey: UBBQNDUJONCYJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-quinolin-2-one
• 别名: 8-methyl-3-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.699115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5523912
• LogD (pH = 7.4): 1.2102818
• Log P: 2.4294415
• 摩尔折射率: 111.028 cm^3
• 极化性: 41.842064 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.32
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4