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

• ChemBase编号: 492504
• 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(n3nccc3)ccc2)C)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C20H19N3O3/c1-22(13-15-6-4-7-16(12-15)23-11-5-10-21-23)20(24)19-14-25-17-8-2-3-9-18(17)26-19/h2-12,19H,13-14H2,1H3
• InChIKey: RENVCANBYFSJCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.67965
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.626962
• LogD (pH = 7.4): 2.627016
• Log P: 2.6270192
• 摩尔折射率: 97.4352 cm^3
• 极化性: 38.035007 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 2.25
• LOG S: -3.67
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4