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

• ChemBase编号: 384619
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H21N3O/c1-14-17-8-4-6-10-19(17)22-20(14)13-24(2)12-16-11-15-7-3-5-9-18(15)23-21(16)25/h3-11,22H,12-13H2,1-2H3,(H,23,25)
• InChIKey: UAHILBHNHSAYKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555447
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0645665
• LogD (pH = 7.4): 2.8384776
• Log P: 3.6773257
• 摩尔折射率: 103.7556 cm^3
• 极化性: 39.834892 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.86
• LOG S: -4.91
• 极化表面积: 51.89 Å^2
• 可自由旋转的化学键: 4