N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

• ChemBase编号: 861932
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)c2ccccc2)C)c2c(OCCO2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc2c1OCCO2)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-23(13-15-12-17(22-21-15)14-6-3-2-4-7-14)20(24)16-8-5-9-18-19(16)26-11-10-25-18/h2-9,12H,10-11,13H2,1H3,(H,21,22)
• InChIKey: KRUNLJWAZWEGJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7659752
• LogD (pH = 7.4): 2.766103
• Log P: 2.7661047
• 摩尔折射率: 98.8289 cm^3
• 极化性: 38.49772 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.22
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4