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

• ChemBase编号: 468873
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H23N3O2/c1-20(9-7-14-12-19-21(2)13-14)18(22)16-8-10-23-17-6-4-3-5-15(17)11-16/h3-6,12-13,16H,7-11H2,1-2H3
• InChIKey: RQYPZMLJZSTLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 2.0486467
• LogD (pH = 7.4): 2.0487475
• Log P: 2.0487487
• 摩尔折射率: 101.1593 cm^3
• 极化性: 34.376007 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.0
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4