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

• ChemBase编号: 824843
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(C(=O)C1CCOc2c(C1)cccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-17(14(2)22(4)20-13)12-21(3)19(23)16-9-10-24-18-8-6-5-7-15(18)11-16/h5-8,16H,9-12H2,1-4H3
• InChIKey: LTLRUDBXOXTBIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.088947
• LogD (pH = 7.4): 2.090993
• Log P: 2.0910192
• 摩尔折射率: 106.1455 cm^3
• 极化性: 36.056545 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.53
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3