N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 605514
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C17H19N3O2S/c1-11-16(23-10-19-11)5-6-17(21)18-9-13-7-12-8-14(22-2)3-4-15(12)20-13/h3-4,7-8,10,20H,5-6,9H2,1-2H3,(H,18,21)
• InChIKey: BBFZIYYAPVJIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(5-methoxy-1H-indol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.114794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9801302
• LogD (pH = 7.4): 1.9804593
• Log P: 1.9804635
• 摩尔折射率: 90.4633 cm^3
• 极化性: 35.739864 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.85
• LOG S: -3.18
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6