1-[3-(azepane-1-carbonyl)phenyl]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 330661
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: n1c(onc1CNC(=O)Nc1cc(C(=O)N2CCCCCC2)ccc1)C1CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCCC1)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C20H25N5O3/c26-19(25-10-3-1-2-4-11-25)15-6-5-7-16(12-15)22-20(27)21-13-17-23-18(28-24-17)14-8-9-14/h5-7,12,14H,1-4,8-11,13H2,(H2,21,22,27)
• InChIKey: YJNQBFKTKANECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]urea
• IUPAC传统名: 1-[3-(azepane-1-carbonyl)phenyl]-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]urea
• 别名: N-[3-(azepan-1-ylcarbonyl)phenyl]-N'-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.167211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.672666
• LogD (pH = 7.4): 2.6726654
• Log P: 2.672666
• 摩尔折射率: 106.6885 cm^3
• 极化性: 38.97277 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 0.91
• LOG S: -2.77
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 5