1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N,N-bis(prop-2-en-1-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 368278
• 分子式: C24H25FN4O3
• 平均质量: 436.4787032
• 单一同位素质量: 436.1910689
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(NC(=O)COC)cc2c1n(cn2)Cc1ccc(cc1)F)CC=C
• InChI: InChI=1S/C24H25FN4O3/c1-4-10-28(11-5-2)24(31)20-12-19(27-22(30)15-32-3)13-21-23(20)29(16-26-21)14-17-6-8-18(25)9-7-17/h4-9,12-13,16H,1-2,10-11,14-15H2,3H3,(H,27,30)
• InChIKey: BZKROIRWZRHMBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.112623
• LogD (pH = 7.4): 3.1735797
• Log P: 3.174436
• 摩尔折射率: 123.2078 cm^3
• 极化性: 46.470455 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.43
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9