N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 595693
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H21N3O4/c1-13(14-7-8-19-20(11-14)28-10-4-9-27-19)22-21(26)17-12-16(23-24-17)15-5-2-3-6-18(15)25/h2-3,5-8,11-13,25H,4,9-10H2,1H3,(H,22,26)(H,23,24)
• InChIKey: VVTGXERHDUGZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.92
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 1.79

JChem

• 摩尔折射率: 105.1973 cm^3
• 极化性: 40.95471 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.813112
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7151802
• LogD (pH = 7.4): 2.6990998
• Log P: 2.715398