5-cyclohexaneamido-N-(furan-2-ylmethyl)-1-(2-methoxyethyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 367509
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(C(=O)N(Cc2occc2)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C24H30N4O4/c1-27(15-19-9-6-11-32-19)24(30)20-13-18(26-23(29)17-7-4-3-5-8-17)14-21-22(20)28(16-25-21)10-12-31-2/h6,9,11,13-14,16-17H,3-5,7-8,10,12,15H2,1-2H3,(H,26,29)
• InChIKey: UUWXJZUUFPIWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-N-(furan-2-ylmethyl)-1-(2-methoxyethyl)-N-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-N-(furan-2-ylmethyl)-3-(2-methoxyethyl)-N-methyl-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-N-(2-furylmethyl)-1-(2-methoxyethyl)-N-methyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.296531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8030493
• LogD (pH = 7.4): 2.869197
• Log P: 2.8701293
• 摩尔折射率: 122.8492 cm^3
• 极化性: 47.12209 Å^3
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.1
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7