N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 505580
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H27N3O2/c1-4-10-23-15(3)18(14(2)22-23)13-21-20(24)17-9-11-25-19-8-6-5-7-16(19)12-17/h5-8,17H,4,9-13H2,1-3H3,(H,21,24)
• InChIKey: LDFAURXTYWUHAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.404933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.744739
• LogD (pH = 7.4): 2.746649
• Log P: 2.7466733
• 摩尔折射率: 110.5214 cm^3
• 极化性: 37.897507 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: 3.05
• LOG S: -4.29
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5