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

• ChemBase编号: 461045
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(nn(c(c1)C)CCNC(=O)C1Cc2c(OCC1)cccc2)C(F)(F)F
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-12-10-16(18(19,20)21)23-24(12)8-7-22-17(25)14-6-9-26-15-5-3-2-4-13(15)11-14/h2-5,10,14H,6-9,11H2,1H3,(H,22,25)
• InChIKey: YPHLTUCKLHDJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.845702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0769157
• LogD (pH = 7.4): 3.0769193
• Log P: 3.0769193
• 摩尔折射率: 101.7354 cm^3
• 极化性: 33.671097 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.45
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5