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

• ChemBase编号: 334608
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cnccc2)CC(C)C)c(nco1)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1ocnc1C)C
• InChI: InChI=1S/C20H26N4O4/c1-14(2)8-23-9-17(27-12-16-5-4-6-21-7-16)10-24(11-18(23)25)20(26)19-15(3)22-13-28-19/h4-7,13-14,17H,8-12H2,1-3H3
• InChIKey: MCNWWYQNKNFSOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.430616
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08488343
• LogD (pH = 7.4): -0.025561122
• Log P: -0.024735771
• 摩尔折射率: 102.753 cm^3
• 极化性: 39.2577 Å^3
• 极化表面积: 88.77 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: 0
• Log P: 1.78
• LOG S: -1.59
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5