N-({4-hydroxy-1-[(6-methoxy-2H-chromen-3-yl)methyl]azepan-4-yl}methyl)acetamide

• ChemBase编号: 738105
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=Cc2c(OC1)ccc(c2)OC)CN1CCC(CNC(=O)C)(O)CCC1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCCC(CC1)(O)CNC(=O)C
• InChI: InChI=1S/C20H28N2O4/c1-15(23)21-14-20(24)6-3-8-22(9-7-20)12-16-10-17-11-18(25-2)4-5-19(17)26-13-16/h4-5,10-11,24H,3,6-9,12-14H2,1-2H3,(H,21,23)
• InChIKey: YMMHOESMLKGUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(6-methoxy-2H-chromen-3-yl)methyl]azepan-4-yl}methyl)acetamide
• IUPAC传统名: N-({4-hydroxy-1-[(6-methoxy-2H-chromen-3-yl)methyl]azepan-4-yl}methyl)acetamide
• 别名: N-({4-hydroxy-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-azepanyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.333656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2656827
• LogD (pH = 7.4): -0.49524927
• Log P: 0.47143668
• 摩尔折射率: 101.2932 cm^3
• 极化性: 39.194546 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.88
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5