N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 854681
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(noc1CCNC(=O)C1Cc2c(OCC1)cccc2)C(C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-12(2)17-20-16(24-21-17)7-9-19-18(22)14-8-10-23-15-6-4-3-5-13(15)11-14/h3-6,12,14H,7-11H2,1-2H3,(H,19,22)
• InChIKey: ZLZLVJKXQDYIJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.049472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9569192
• LogD (pH = 7.4): 2.9569194
• Log P: 2.9569194
• 摩尔折射率: 91.0725 cm^3
• 极化性: 34.54192 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.06
• LOG S: -3.36
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5