N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 595915
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1(cc(c2c1cccc2)SCC(=O)NC(C1CC1)c1nccc(c1)C)C
• Canonical SMILES: O=C(NC(c1nccc(c1)C)C1CC1)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H23N3OS/c1-14-9-10-22-17(11-14)21(15-7-8-15)23-20(25)13-26-19-12-24(2)18-6-4-3-5-16(18)19/h3-6,9-12,15,21H,7-8,13H2,1-2H3,(H,23,25)
• InChIKey: YAWVRXGIHGOBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.313654
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.525601
• LogD (pH = 7.4): 3.6004608
• Log P: 3.6015115
• 摩尔折射率: 106.4132 cm^3
• 极化性: 42.356018 Å^3
• 极化表面积: 46.92 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: 2.99
• LOG S: -3.12
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6