4-(dimethyl-1,3-thiazole-5-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 374394
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC(C)C)c(nc(s1)C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C21H28N4O3S/c1-14(2)9-24-10-18(28-13-17-6-5-7-22-8-17)11-25(12-19(24)26)21(27)20-15(3)23-16(4)29-20/h5-8,14,18H,9-13H2,1-4H3
• InChIKey: NEYGOFJZNMJPGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-(2-methylpropyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-isobutyl-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.432291
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96743345
• LogD (pH = 7.4): 1.0268422
• Log P: 1.0276686
• 摩尔折射率: 111.5993 cm^3
• 极化性: 42.80108 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: 3.16
• LOG S: -2.89
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5