N-methyl-3-{methyl[(1-methyl-1H-indol-2-yl)methyl]amino}butanamide

• ChemBase编号: 575071
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(n(c2c(c1)cccc2)C)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1cc2c(n1C)cccc2)C)C
• InChI: InChI=1S/C16H23N3O/c1-12(9-16(20)17-2)18(3)11-14-10-13-7-5-6-8-15(13)19(14)4/h5-8,10,12H,9,11H2,1-4H3,(H,17,20)
• InChIKey: ROHDUZQPGOYRPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{methyl[(1-methyl-1H-indol-2-yl)methyl]amino}butanamide
• IUPAC传统名: N-methyl-3-{methyl[(1-methylindol-2-yl)methyl]amino}butanamide
• 别名: N-methyl-3-{methyl[(1-methyl-1H-indol-2-yl)methyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 16.26938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4883106
• LogD (pH = 7.4): 0.11169599
• Log P: 1.7053863
• 摩尔折射率: 82.3831 cm^3
• 极化性: 32.95425 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.06
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5