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

• ChemBase编号: 415455
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H35N5O4/c1-34-14-13-30-17-27-21-16-19(28-24(32)18-7-3-2-4-8-18)15-20(23(21)30)25(33)26-10-6-12-29-11-5-9-22(29)31/h15-18H,2-14H2,1H3,(H,26,33)(H,28,32)
• InChIKey: RLHKKIZAUDUBAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.275694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.323963
• LogD (pH = 7.4): 1.3932537
• Log P: 1.394235
• 摩尔折射率: 131.0 cm^3
• 极化性: 50.36124 Å^3
• 极化表面积: 105.56 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: 2.46
• LOG S: -4.88
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 9