3-{3-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-1H-indol-1-yl}propanamide

• ChemBase编号: 701749
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1cn(c2c1cccc2)CCC(=O)N)C
• InChI: InChI=1S/C20H29N3O3/c1-22(14-20(15-24)7-10-26-11-8-20)12-16-13-23(9-6-19(21)25)18-5-3-2-4-17(16)18/h2-5,13,24H,6-12,14-15H2,1H3,(H2,21,25)
• InChIKey: AWPDPLLGYPNWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]-1H-indol-1-yl}propanamide
• IUPAC传统名: 3-{3-[({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)methyl]indol-1-yl}propanamide
• 别名: 3-(3-{[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]methyl}-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.051325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7007341
• LogD (pH = 7.4): -1.3590877
• Log P: 0.6641506
• 摩尔折射率: 102.6564 cm^3
• 极化性: 40.944443 Å^3
• 极化表面积: 80.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.54
• 极化表面积: 80.72 Å^2
• 可自由旋转的化学键: 8