methyl 4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepane-1-carbonyl}benzoate

• ChemBase编号: 314920
• 分子式: C25H26N4O5S
• 平均质量: 494.56274
• 单一同位素质量: 494.16239095
• SMILES: N1(C(=O)c2ccc(C(=O)OC)cc2)CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ccncc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1csc(n1)C
• InChI: InChI=1S/C25H26N4O5S/c1-17-27-21(16-35-17)11-28-12-22(34-15-18-7-9-26-10-8-18)13-29(14-23(28)30)24(31)19-3-5-20(6-4-19)25(32)33-2/h3-10,16,22H,11-15H2,1-2H3
• InChIKey: VQGZTQSXCLXVBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepane-1-carbonyl}benzoate
• IUPAC传统名: methyl 4-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepane-1-carbonyl}benzoate
• 别名: methyl 4-{[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 18.37248
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2235684
• LogD (pH = 7.4): 1.3274345
• Log P: 1.3289778
• 摩尔折射率: 129.5952 cm^3
• 极化性: 49.541653 Å^3
• 极化表面积: 101.93 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: 7
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.79
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7