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

• ChemBase编号: 681315
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3OS/c1-12-16(22-11-20-12)6-7-17(21)18-9-8-13-10-19-15-5-3-2-4-14(13)15/h2-5,10-11,19H,6-9H2,1H3,(H,18,21)
• InChIKey: LEXKZPNBHJOAQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.520036
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5064616
• LogD (pH = 7.4): 2.5067906
• Log P: 2.506795
• 摩尔折射率: 88.8776 cm^3
• 极化性: 35.069614 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.06
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6