N-[2-(4-ethoxyphenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 422691
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C1(C(=O)NCCc2ccc(cc2)OCC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: CCOc1ccc(cc1)CCNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C21H25NO4/c1-3-25-18-9-7-15(8-10-18)11-12-22-21(23)17-13-16-5-4-6-19(24-2)20(16)26-14-17/h4-10,17H,3,11-14H2,1-2H3,(H,22,23)
• InChIKey: XPCKUXCIDPXCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethoxyphenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(4-ethoxyphenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[2-(4-ethoxyphenyl)ethyl]-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.34683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1500168
• LogD (pH = 7.4): 3.1500168
• Log P: 3.1500168
• 摩尔折射率: 100.2792 cm^3
• 极化性: 39.001774 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.67
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7