N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(3,5-dimethylphenyl)propanediamide

• ChemBase编号: 753223
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: O1c2c(OCC1CNC(=O)CC(=O)Nc1cc(cc(c1)C)C)cccc2
• Canonical SMILES: O=C(CC(=O)Nc1cc(C)cc(c1)C)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H22N2O4/c1-13-7-14(2)9-15(8-13)22-20(24)10-19(23)21-11-16-12-25-17-5-3-4-6-18(17)26-16/h3-9,16H,10-12H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: RKAUSTJOCASYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(3,5-dimethylphenyl)propanediamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(3,5-dimethylphenyl)propanediamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(3,5-dimethylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.155975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9213812
• LogD (pH = 7.4): 2.9213805
• Log P: 2.9213812
• 摩尔折射率: 98.783 cm^3
• 极化性: 37.54139 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 3.33
• LOG S: -4.63
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5