N-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 408694
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: O1c2c(OCC1CNC(=O)COc1cc(NC(=O)CC)ccc1)cccc2
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H22N2O5/c1-2-19(23)22-14-6-5-7-15(10-14)25-13-20(24)21-11-16-12-26-17-8-3-4-9-18(17)27-16/h3-10,16H,2,11-13H2,1H3,(H,21,24)(H,22,23)
• InChIKey: WKGZERYLXAXITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-(3-{2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.3800335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.023158
• LogD (pH = 7.4): 2.0231576
• Log P: 2.023158
• 摩尔折射率: 99.5312 cm^3
• 极化性: 38.388367 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.17
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7