2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 818374
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN(C(c1ccc2c(c1)OCCO2)C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-6-24-15(4)20(13(2)22-24)21-19(25)12-23(5)14(3)16-7-8-17-18(11-16)27-10-9-26-17/h7-8,11,14H,6,9-10,12H2,1-5H3,(H,21,25)
• InChIKey: OHNZVWIDWRMBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino}-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl](methyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.426386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35875183
• LogD (pH = 7.4): 1.7254902
• Log P: 1.8722348
• 摩尔折射率: 117.732 cm^3
• 极化性: 40.101803 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.55
• LOG S: -3.24
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6