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

• ChemBase编号: 406586
• 分子式: C25H29FN4O4
• 平均质量: 468.5205632
• 单一同位素质量: 468.21728365
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(CC1OCCC1)CC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CC1CCCO1)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H29FN4O4/c1-3-29(14-20-5-4-10-34-20)25(32)21-11-19(28-23(31)15-33-2)12-22-24(21)30(16-27-22)13-17-6-8-18(26)9-7-17/h6-9,11-12,16,20H,3-5,10,13-15H2,1-2H3,(H,28,31)
• InChIKey: YEAADUHJBLVAMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.424807
• LogD (pH = 7.4): 2.4864664
• Log P: 2.4873333
• 摩尔折射率: 127.8857 cm^3
• 极化性: 48.783062 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.4
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7