N-{2-cyclobutyl-7-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide

• ChemBase编号: 511973
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: n1(c(nc2c1c(C(=O)N1CCN(C(=O)c3occc3)CCC1)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CCCN(CC1)C(=O)c1ccco1)C)C1CCC1
• InChI: InChI=1S/C26H31N5O5/c1-29-23-19(25(33)30-9-5-10-31(12-11-30)26(34)21-8-4-13-36-21)14-18(27-22(32)16-35-2)15-20(23)28-24(29)17-6-3-7-17/h4,8,13-15,17H,3,5-7,9-12,16H2,1-2H3,(H,27,32)
• InChIKey: MXNPADMJZPTXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-cyclobutyl-7-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• IUPAC传统名: N-{2-cyclobutyl-7-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-1-methyl-1,3-benzodiazol-5-yl}-2-methoxyacetamide
• 别名: N-(2-cyclobutyl-7-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-1-methyl-1H-benzimidazol-5-yl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.373819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.105506
• LogD (pH = 7.4): 1.2385632
• Log P: 1.2405857
• 摩尔折射率: 134.7424 cm^3
• 极化性: 51.036026 Å^3
• 极化表面积: 109.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -4.53
• 极化表面积: 109.91 Å^2
• 可自由旋转的化学键: 5