1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 772411
• 分子式: C28H29N5O3
• 平均质量: 483.56156
• 单一同位素质量: 483.22703981
• SMILES: c1(n(c2c(C(=O)NC3c4c(CCC3)cccc4)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC1CCCc2c1cccc2)CC)c1cccnc1
• InChI: InChI=1S/C28H29N5O3/c1-3-33-26-22(28(35)32-23-12-6-9-18-8-4-5-11-21(18)23)14-20(30-25(34)17-36-2)15-24(26)31-27(33)19-10-7-13-29-16-19/h4-5,7-8,10-11,13-16,23H,3,6,9,12,17H2,1-2H3,(H,30,34)(H,32,35)
• InChIKey: RXDRTMUYAVBXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-ethyl-6-(2-methoxyacetamido)-2-(pyridin-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzodiazole-4-carboxamide
• 别名: 1-ethyl-5-[(methoxyacetyl)amino]-2-(3-pyridinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.371577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4720454
• LogD (pH = 7.4): 3.4979131
• Log P: 3.4982572
• 摩尔折射率: 149.6444 cm^3
• 极化性: 54.02541 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.29
• LOG S: -6.77
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5