2-methoxy-N-[1-methyl-2-(pyridin-4-yl)-7-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase编号: 531055
• 分子式: C26H25N5O3
• 平均质量: 455.5084
• 单一同位素质量: 455.19573969
• SMILES: n1(c(nc2c1c(C(=O)N1Cc3c(CC1)cccc3)cc(c2)NC(=O)COC)c1ccncc1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCc2c(C1)cccc2)C)c1ccncc1
• InChI: InChI=1S/C26H25N5O3/c1-30-24-21(26(33)31-12-9-17-5-3-4-6-19(17)15-31)13-20(28-23(32)16-34-2)14-22(24)29-25(30)18-7-10-27-11-8-18/h3-8,10-11,13-14H,9,12,15-16H2,1-2H3,(H,28,32)
• InChIKey: LHVZXXUXHDVFTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3814573
• LogD (pH = 7.4): 2.4157662
• Log P: 2.4162207
• 摩尔折射率: 140.9203 cm^3
• 极化性: 50.41224 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.36
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4