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

• ChemBase编号: 380827
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)C1CCOc2c(C1)cccc2)C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)10-18-20-17(21-25-18)12-22(3)19(23)15-8-9-24-16-7-5-4-6-14(16)11-15/h4-7,13,15H,8-12H2,1-3H3
• InChIKey: DTOLVVBGIWJJKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1932342
• LogD (pH = 7.4): 3.1932342
• Log P: 3.1932342
• 摩尔折射率: 95.8449 cm^3
• 极化性: 36.37789 Å^3
• 极化表面积: 68.46 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: 2.73
• LOG S: -4.04
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5