N-cyclopropyl-2-(dimethyl-1,3-thiazol-5-yl)-N-(1H-indol-5-ylmethyl)acetamide

• ChemBase编号: 697448
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(CC(=O)N(C2CC2)Cc2cc3c([nH]cc3)cc2)sc(nc1C)C
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H21N3OS/c1-12-18(24-13(2)21-12)10-19(23)22(16-4-5-16)11-14-3-6-17-15(9-14)7-8-20-17/h3,6-9,16,20H,4-5,10-11H2,1-2H3
• InChIKey: HWYGQIFNSSLSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethyl-1,3-thiazol-5-yl)-N-(1H-indol-5-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethyl-1,3-thiazol-5-yl)-N-(1H-indol-5-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(1H-indol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.408278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5839903
• LogD (pH = 7.4): 2.5858467
• Log P: 2.5858703
• 摩尔折射率: 95.9162 cm^3
• 极化性: 37.939236 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: 2.41
• LOG S: -3.73
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5