N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 686737
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(CC(=O)NCc1cc2c(OCCCO2)cc1)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H22N2O4/c1-14-3-6-16(7-4-14)22-20(24)12-19(23)21-13-15-5-8-17-18(11-15)26-10-2-9-25-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,21,23)(H,22,24)
• InChIKey: STHNRSUBJNFLJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N'-(4-methylphenyl)propanediamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.20079
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.330905
• LogD (pH = 7.4): 2.3309042
• Log P: 2.330905
• 摩尔折射率: 99.4606 cm^3
• 极化性: 37.6126 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: 2.67
• LOG S: -4.07
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5