N-cyclopropyl-N-(1H-indol-5-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 768733
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: N(C1CC1)(C(=O)CCc1c(ncs1)C)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)CCc1scnc1C
• InChI: InChI=1S/C19H21N3OS/c1-13-18(24-12-21-13)6-7-19(23)22(16-3-4-16)11-14-2-5-17-15(10-14)8-9-20-17/h2,5,8-10,12,16,20H,3-4,6-7,11H2,1H3
• InChIKey: QHORGPUVUURLCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.40828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9070408
• LogD (pH = 7.4): 2.90737
• Log P: 2.9073744
• 摩尔折射率: 96.2305 cm^3
• 极化性: 38.02206 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.23
• LOG S: -3.57
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6