N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-(1H-indol-3-yl)-N-methylpropanamide

• ChemBase编号: 718282
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3OS/c1-12(19-13(2)24-14(3)21-19)22(4)18(23)10-9-15-11-20-17-8-6-5-7-16(15)17/h5-8,11-12,20H,9-10H2,1-4H3
• InChIKey: HIXHITBDQFKVNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5938768
• LogD (pH = 7.4): 3.5971203
• Log P: 3.5971618
• 摩尔折射率: 97.9584 cm^3
• 极化性: 38.675953 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.87
• LOG S: -4.13
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5