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

• ChemBase编号: 444386
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C18H21N3O2S2/c1-11-17(14-7-13(23-3)5-6-15(14)21(11)2)18(22)19-8-12-9-25-16(20-12)10-24-4/h5-7,9H,8,10H2,1-4H3,(H,19,22)
• InChIKey: GPYMNRJDRGTNMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3896475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6132176
• LogD (pH = 7.4): 2.6132667
• Log P: 2.6132674
• 摩尔折射率: 103.8489 cm^3
• 极化性: 40.362133 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.64
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6