N-[2-(methoxymethyl)-1-methyl-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-5-yl]-2-phenylacetamide

• ChemBase编号: 484476
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)Cc1ccccc1)COC)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COCc1nc2c(n1C)c(cc(c2)NC(=O)Cc1ccccc1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H28N4O3/c1-31-25(18-35-2)30-24-16-22(29-26(33)14-19-8-4-3-5-9-19)15-23(27(24)31)28(34)32-13-12-20-10-6-7-11-21(20)17-32/h3-11,15-16H,12-14,17-18H2,1-2H3,(H,29,33)
• InChIKey: YHKFJEDGWLKKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methoxymethyl)-1-methyl-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-5-yl]-2-phenylacetamide
• IUPAC传统名: N-[7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(methoxymethyl)-1-methyl-1,3-benzodiazol-5-yl]-2-phenylacetamide
• 别名: N-[7-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-2-(methoxymethyl)-1-methyl-1H-benzimidazol-5-yl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.242193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.557977
• LogD (pH = 7.4): 3.5664182
• Log P: 3.5665276
• 摩尔折射率: 137.1382 cm^3
• 极化性: 52.47897 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.7
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5