4-(cyclopropylmethyl)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 425050
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCc1c(onc1C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)CCc1c(C)noc1C)C
• InChI: InChI=1S/C19H31N3O2/c1-13(2)18-12-21(9-7-17-14(3)20-24-15(17)4)10-8-19(23)22(18)11-16-5-6-16/h13,16,18H,5-12H2,1-4H3
• InChIKey: HSDHDHQFEDJLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-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): -0.24805479
• LogD (pH = 7.4): 1.5093111
• Log P: 2.1673088
• 摩尔折射率: 96.3259 cm^3
• 极化性: 36.819336 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.87
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6