N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 378428
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H19N3O4/c24-20(21-11-16-13-26-18-8-4-5-9-19(18)27-16)17-10-14(22-23-17)12-25-15-6-2-1-3-7-15/h1-10,16H,11-13H2,(H,21,24)(H,22,23)
• InChIKey: HUPXPJDOQRJLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.111608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.598915
• LogD (pH = 7.4): 2.5908704
• Log P: 2.59902
• 摩尔折射率: 99.0184 cm^3
• 极化性: 37.852253 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.21
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6