N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 499518
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)c1cc(CN(Cc2n[nH]cc2)C)ccc1
• Canonical SMILES: CN(Cc1n[nH]cc1)Cc1cccc(c1)C(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H22N4O3/c1-25(14-18-7-8-22-24-18)13-15-3-2-4-16(11-15)21(26)23-17-5-6-19-20(12-17)28-10-9-27-19/h2-8,11-12H,9-10,13-14H2,1H3,(H,22,24)(H,23,26)
• InChIKey: CQJAPEDJQUKFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.585249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6302975
• LogD (pH = 7.4): 2.583109
• Log P: 2.6297889
• 摩尔折射率: 108.8694 cm^3
• 极化性: 40.691204 Å^3
• 极化表面积: 79.48 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: 2.29
• LOG S: -3.92
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 6