2,3-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-5-carboxamide

• ChemBase编号: 792874
• 分子式: C27H31N3O2S
• 平均质量: 461.61894
• 单一同位素质量: 461.21369825
• SMILES: [nH]1c(c(c2c1ccc(c2)C(=O)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C)C)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C27H31N3O2S/c1-18(14-28-27(31)23-8-9-26-25(13-23)19(2)20(3)29-26)32-24-7-5-6-21(12-24)15-30(4)16-22-10-11-33-17-22/h5-13,17-18,29H,14-16H2,1-4H3,(H,28,31)
• InChIKey: PUPNWQDWMZQCNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-5-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-5-carboxamide
• 别名: 2,3-dimethyl-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.949551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7913888
• LogD (pH = 7.4): 4.564129
• Log P: 5.3662434
• 摩尔折射率: 136.5426 cm^3
• 极化性: 52.99286 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.15
• LOG S: -6.45
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 9