3-chloro-4-fluoro-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 833952
• 分子式: C16H16ClFN4O2S
• 平均质量: 382.8402432
• 单一同位素质量: 382.06665267
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)c1sc2c(c1Cl)c(F)ccc2)C
• InChI: InChI=1S/C16H16ClFN4O2S/c1-21(8-12-20-19-9-22(12)6-7-24-2)16(23)15-14(17)13-10(18)4-3-5-11(13)25-15/h3-5,9H,6-8H2,1-2H3
• InChIKey: NLVKPSABGBWBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methyl-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9217538
• LogD (pH = 7.4): 1.921866
• Log P: 1.9218675
• 摩尔折射率: 96.126 cm^3
• 极化性: 36.381702 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.47
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6