N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 502021
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1n(c(c(c1C)CCC(=O)N(C(c1cc2c(OCCO2)cc1)C)C)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N3O3/c1-13-17(15(3)23(5)21-13)7-9-20(24)22(4)14(2)16-6-8-18-19(12-16)26-11-10-25-18/h6,8,12,14H,7,9-11H2,1-5H3
• InChIKey: RGVPUZNYFCNPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1064243
• LogD (pH = 7.4): 2.1089127
• Log P: 2.1089444
• 摩尔折射率: 112.2156 cm^3
• 极化性: 38.58133 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5