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

• ChemBase编号: 334058
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(nc(no1)CCN(C(=O)C1Cc2c(OCC1)cccc2)C)C(F)(F)F
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N(CCc1noc(n1)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N3O3/c1-23(8-6-14-21-16(26-22-14)17(18,19)20)15(24)12-7-9-25-13-5-3-2-4-11(13)10-12/h2-5,12H,6-10H2,1H3
• InChIKey: PRSATPMQDOVIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-methyl-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-methyl-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}-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): 3.0715837
• LogD (pH = 7.4): 3.0715837
• Log P: 3.0715837
• 摩尔折射率: 87.778 cm^3
• 极化性: 32.198154 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: 2.5
• LOG S: -4.03
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5