5-(propan-2-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-oxadiazol-3-amine

• ChemBase编号: 791808
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(noc1C(C)C)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CC(c1onc(n1)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C16H21N3O2/c1-11(2)15-18-16(19-21-15)17-10-12-7-8-20-14-6-4-3-5-13(14)9-12/h3-6,11-12H,7-10H2,1-2H3,(H,17,19)
• InChIKey: SMCFOZWLAAUFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-oxadiazol-3-amine
• IUPAC传统名: 5-isopropyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-oxadiazol-3-amine
• 别名: 5-isopropyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-oxadiazol-3-amine

理论计算性质

JChem

• Acid pKa: 12.668329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3608925
• LogD (pH = 7.4): 3.360892
• Log P: 3.3608942
• 摩尔折射率: 83.6278 cm^3
• 极化性: 30.695667 Å^3
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.06
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 4