N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 743651
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: C(=O)(N(Cc1n[nH]c(c1)COC)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H19N3O4/c1-19(9-12-8-13(10-21-2)18-17-12)16(20)11-3-4-14-15(7-11)23-6-5-22-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,17,18)
• InChIKey: HVEXHRDOGLVDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6902394
• LogD (pH = 7.4): 0.69025934
• Log P: 0.69027764
• 摩尔折射率: 85.1096 cm^3
• 极化性: 31.975134 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.34
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5