5-chloro-3-methyl-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 618712
• 分子式: C25H27ClN4O2S
• 平均质量: 483.02548
• 单一同位素质量: 482.1543248
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCC(Oc1cc(CN(Cc2ncsc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OC(CNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C
• InChI: InChI=1S/C25H27ClN4O2S/c1-16(11-27-25(31)24-17(2)22-10-19(26)7-8-23(22)29-24)32-21-6-4-5-18(9-21)12-30(3)13-20-14-33-15-28-20/h4-10,14-16,29H,11-13H2,1-3H3,(H,27,31)
• InChIKey: CEHIKZWPUMTTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-[2-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4401045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.606004
• LogD (pH = 7.4): 4.5985036
• Log P: 4.6505504
• 摩尔折射率: 133.6556 cm^3
• 极化性: 52.205276 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.21
• LOG S: -6.02
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9