5-methoxy-N,1-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 529033
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H23N3O2S/c1-12(2)18-20-14(11-25-18)10-21(3)19(23)17-9-13-8-15(24-5)6-7-16(13)22(17)4/h6-9,11-12H,10H2,1-5H3
• InChIKey: NMEVBRKEFHCOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,1-dimethyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-methoxy-N,1-dimethylindole-2-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-methoxy-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 极化性: 39.136234 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1867366
• LogD (pH = 7.4): 3.1873233
• Log P: 3.1873307
• 摩尔折射率: 100.1946 cm^3

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.38