5-methoxy-1-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-indole-2-carboxamide

• ChemBase编号: 731116
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1c2nc(sc2CCC1)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1CCCc2c1nc(s2)C
• InChI: InChI=1S/C19H21N3O2S/c1-11-20-18-14(5-4-6-17(18)25-11)21-19(23)16-10-12-9-13(24-3)7-8-15(12)22(16)2/h7-10,14H,4-6H2,1-3H3,(H,21,23)
• InChIKey: APIOZPHSYPYSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.865386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9908657
• LogD (pH = 7.4): 2.9935203
• Log P: 2.993554
• 摩尔折射率: 98.2915 cm^3
• 极化性: 38.32841 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.84
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3