4-(cyclopropylmethyl)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 637787
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(CN(c2ncc(c3nc(no3)C)cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-13(2)17-12-24(9-8-19(26)25(17)11-15-4-5-15)18-7-6-16(10-21-18)20-22-14(3)23-27-20/h6-7,10,13,15,17H,4-5,8-9,11-12H2,1-3H3
• InChIKey: CMGBYVWWIJTOLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1297026
• LogD (pH = 7.4): 3.2096248
• Log P: 3.21075
• 摩尔折射率: 114.7723 cm^3
• 极化性: 39.579174 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.24
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5