5-cyclohexaneamido-1-(2-methoxyethyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 783559
• 分子式: C26H37N5O4
• 平均质量: 483.60308
• 单一同位素质量: 483.28455469
• SMILES: c1(C(=O)N(CC2NC(=O)CC2)C(C)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C26H37N5O4/c1-17(2)31(15-19-9-10-23(32)28-19)26(34)21-13-20(29-25(33)18-7-5-4-6-8-18)14-22-24(21)30(16-27-22)11-12-35-3/h13-14,16-19H,4-12,15H2,1-3H3,(H,28,32)(H,29,33)
• InChIKey: WAIRBIBLBLJNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-1-(2-methoxyethyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-N-isopropyl-3-(2-methoxyethyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-N-isopropyl-1-(2-methoxyethyl)-N-[(5-oxo-2-pyrrolidinyl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.211796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1005106
• LogD (pH = 7.4): 2.1664956
• Log P: 2.1674254
• 摩尔折射率: 134.9722 cm^3
• 极化性: 52.19944 Å^3
• 极化表面积: 105.56 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: 2
• Log P: 2.23
• LOG S: -4.29
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7