5-(2-methoxyacetamido)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 328443
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: c1(C(=O)N[C@@H](c2ccc(cc2)OC)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N[C@@H](c1ccc(cc1)OC)C)CCc1ccccc1
• InChI: InChI=1S/C28H30N4O4/c1-19(21-9-11-23(36-3)12-10-21)30-28(34)24-15-22(31-26(33)17-35-2)16-25-27(24)32(18-29-25)14-13-20-7-5-4-6-8-20/h4-12,15-16,18-19H,13-14,17H2,1-3H3,(H,30,34)(H,31,33)/t19-/m1/s1
• InChIKey: MHOQWUZJBKZCCJ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyacetamido)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-(2-methoxyacetamido)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(methoxyacetyl)amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.372761
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5481753
• LogD (pH = 7.4): 3.6166244
• Log P: 3.6175964
• 摩尔折射率: 140.0189 cm^3
• 极化性: 53.806473 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 4.45
• LOG S: -5.91
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8