4-(cyclopropylmethyl)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 859531
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: N1(C(CN(C(=O)CN2C(=O)OCC2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)CN1CCOC1=O)C
• InChI: InChI=1S/C17H27N3O4/c1-12(2)14-10-18(16(22)11-19-7-8-24-17(19)23)6-5-15(21)20(14)9-13-3-4-13/h12-14H,3-11H2,1-2H3
• InChIKey: AGQBITBFDQKZIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 18.367918
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25175038
• LogD (pH = 7.4): 0.25175095
• Log P: 0.25175095
• 摩尔折射率: 87.4011 cm^3
• 极化性: 34.24955 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.51
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5