1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 519740
• 分子式: C24H23FN4O3S
• 平均质量: 466.5278232
• 单一同位素质量: 466.14748984
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1cscc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H23FN4O3S/c1-28(11-17-7-8-33-14-17)24(31)20-9-19(27-22(30)13-32-2)10-21-23(20)29(15-26-21)12-16-3-5-18(25)6-4-16/h3-10,14-15H,11-13H2,1-2H3,(H,27,30)
• InChIKey: XVEXLPBQOCTRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-N-(thiophen-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-methyl-N-(thiophen-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-N-methyl-N-(3-thienylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.374232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.154231
• LogD (pH = 7.4): 3.215983
• Log P: 3.2168515
• 摩尔折射率: 126.6008 cm^3
• 极化性: 47.855022 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.79
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7