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

• ChemBase编号: 551730
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1(c(cc(n1)C)CNC(=O)C1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H17N3O3/c1-10-7-11(18(2)17-10)8-16-15(19)14-9-20-12-5-3-4-6-13(12)21-14/h3-7,14H,8-9H2,1-2H3,(H,16,19)
• InChIKey: NRUMJKMCHMVDGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.493753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.795908
• LogD (pH = 7.4): 0.79674184
• Log P: 0.79675585
• 摩尔折射率: 87.5492 cm^3
• 极化性: 29.478449 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.71
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3