2,3-dimethyl-N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-7-carboxamide

• ChemBase编号: 488278
• 分子式: C27H31N3O2S
• 平均质量: 461.61894
• 单一同位素质量: 461.21369825
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCC(Oc1cc(CN(Cc2sccc2)C)ccc1)C)C)C
• Canonical SMILES: CC(Oc1cccc(c1)CN(Cc1cccs1)C)CNC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C27H31N3O2S/c1-18(15-28-27(31)25-12-6-11-24-19(2)20(3)29-26(24)25)32-22-9-5-8-21(14-22)16-30(4)17-23-10-7-13-33-23/h5-14,18,29H,15-17H2,1-4H3,(H,28,31)
• InChIKey: AESDJXNXGKWYHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-7-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-7-carboxamide
• 别名: 2,3-dimethyl-N-[2-(3-{[methyl(2-thienylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.841821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.734991
• LogD (pH = 7.4): 4.5031023
• Log P: 5.498683
• 摩尔折射率: 136.3267 cm^3
• 极化性: 52.999813 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: -6.94
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 9