N-cyclopropyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 825300
• 分子式: C19H19FN2OS
• 平均质量: 342.4303632
• 单一同位素质量: 342.12021246
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H19FN2OS/c1-12-16(15-3-2-4-17(20)19(15)21-12)9-18(23)22(14-5-6-14)10-13-7-8-24-11-13/h2-4,7-8,11,14,21H,5-6,9-10H2,1H3
• InChIKey: TXMUQAMFOQECDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.584069
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.6629086
• LogD (pH = 7.4): 3.6629086
• Log P: 3.6629086
• 摩尔折射率: 94.3634 cm^3
• 极化性: 36.71417 Å^3
• 极化表面积: 36.1 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: 1
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.47
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5