6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 324657
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC2CC2)Cc2cnccc2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1CC(OCC2CC2)CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O3S/c1-14-22-18(13-28-14)20(26)24-10-17(27-12-15-4-5-15)9-23(19(25)11-24)8-16-3-2-6-21-7-16/h2-3,6-7,13,15,17H,4-5,8-12H2,1H3
• InChIKey: MLVVWEIKGXRGAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.385965
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61370826
• LogD (pH = 7.4): 0.68497384
• Log P: 0.6859835
• 摩尔折射率: 105.0495 cm^3
• 极化性: 40.330536 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.66
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6