4-cyclopentyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 597258
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)N2CCN(C3CCCC3)CCC2)cc1
• Canonical SMILES: Cc1nnc(o1)c1ccc(cc1)NC(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-15-22-23-19(27-15)16-7-9-17(10-8-16)21-20(26)25-12-4-11-24(13-14-25)18-5-2-3-6-18/h7-10,18H,2-6,11-14H2,1H3,(H,21,26)
• InChIKey: YSTPBISYCXLYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide
• 别名: 4-cyclopentyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.745453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4781909
• LogD (pH = 7.4): 0.12153322
• Log P: 1.7158186
• 摩尔折射率: 117.1877 cm^3
• 极化性: 40.138138 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.14
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 3