4-(1H-1,3-benzodiazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 503419
• 分子式: C24H24N6O3S
• 平均质量: 476.55076
• 单一同位素质量: 476.16305966
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)CC(=O)N(Cc2nc(sc2)C)CC(C1)OCc1ncccc1
• Canonical SMILES: Cc1scc(n1)CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C24H24N6O3S/c1-16-28-19(14-34-16)9-29-10-20(33-13-18-4-2-3-7-25-18)11-30(12-23(29)31)24(32)17-5-6-21-22(8-17)27-15-26-21/h2-8,14-15,20H,9-13H2,1H3,(H,26,27)
• InChIKey: GBZLRUDKWKOBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(1H-1,3-benzodiazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(1H-benzimidazol-5-ylcarbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 11.743257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59063673
• LogD (pH = 7.4): 0.6917456
• Log P: 0.693231
• 摩尔折射率: 125.9582 cm^3
• 极化性: 49.383083 Å^3
• 极化表面积: 104.31 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.88
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 6