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

• ChemBase编号: 740080
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-27-19-8-6-15(7-9-19)21-18(14-24-25-21)13-23-22(26)17-10-11-28-20-5-3-2-4-16(20)12-17/h2-9,14,17H,10-13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: WBANXWYULYUTNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4488535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2880092
• LogD (pH = 7.4): 3.2881382
• Log P: 3.2881398
• 摩尔折射率: 107.519 cm^3
• 极化性: 42.397823 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.46
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5