1-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 665219
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(CN(C(=O)C(=O)c2occc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C18H24N2O4/c1-12(2)14-11-19(18(23)17(22)15-4-3-9-24-15)8-7-16(21)20(14)10-13-5-6-13/h3-4,9,12-14H,5-8,10-11H2,1-2H3
• InChIKey: IVEUULYLMSOTEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4596713
• LogD (pH = 7.4): 1.4596717
• Log P: 1.4596717
• 摩尔折射率: 88.0492 cm^3
• 极化性: 34.041176 Å^3
• 极化表面积: 70.83 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: 0.72
• LOG S: -2.24
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5