N-[1-(1,3-thiazol-5-yl)propan-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 713492
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC(Cc1scnc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NC(Cc1scnc1)C
• InChI: InChI=1S/C19H23N3OS/c1-11-5-12(2)19-17(6-11)16(14(4)22-19)8-18(23)21-13(3)7-15-9-20-10-24-15/h5-6,9-10,13,22H,7-8H2,1-4H3,(H,21,23)
• InChIKey: ZCTKMZSPVPMJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-thiazol-5-yl)propan-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(1,3-thiazol-5-yl)propan-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-methyl-2-(1,3-thiazol-5-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.4502735
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5737371
• LogD (pH = 7.4): 3.573834
• Log P: 3.5738351
• 摩尔折射率: 99.2924 cm^3
• 极化性: 38.603474 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.9
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5