methyl 2-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 732205
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc(co1)C(=O)OC)CC1CC1
• Canonical SMILES: COC(=O)c1coc(n1)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C18H27N3O4/c1-12(2)15-9-20(7-6-17(22)21(15)8-13-4-5-13)10-16-19-14(11-25-16)18(23)24-3/h11-13,15H,4-10H2,1-3H3
• InChIKey: CHAFEAJNYWJLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7368886
• LogD (pH = 7.4): 1.5554134
• Log P: 1.3875558
• 摩尔折射率: 92.0774 cm^3
• 极化性: 36.006504 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.4
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7