1-{2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl}-2-methyl-1H-indole-3-carbonitrile

• ChemBase编号: 664503
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: N#Cc1c2ccccc2n(c1C)CC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C20H26N4O/c1-15-18(13-21)17-8-4-5-9-19(17)24(15)14-20(25)23-11-6-7-16(10-12-23)22(2)3/h4-5,8-9,16H,6-7,10-12,14H2,1-3H3
• InChIKey: FKBLTIXXSHNIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl}-2-methyl-1H-indole-3-carbonitrile
• IUPAC传统名: 1-{2-[4-(dimethylamino)azepan-1-yl]-2-oxoethyl}-2-methylindole-3-carbonitrile
• 别名: 1-{2-[4-(dimethylamino)-1-azepanyl]-2-oxoethyl}-2-methyl-1H-indole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4228692
• LogD (pH = 7.4): -0.35097554
• Log P: 2.013903
• 摩尔折射率: 100.7084 cm^3
• 极化性: 39.573856 Å^3
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.04
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 3