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

• ChemBase编号: 391682
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: C1(C(=O)NCCc2c(c(OC)ccc2)OC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc(c1OC)CCNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C21H25NO5/c1-24-17-8-4-6-14(19(17)26-3)10-11-22-21(23)16-12-15-7-5-9-18(25-2)20(15)27-13-16/h4-9,16H,10-13H2,1-3H3,(H,22,23)
• InChIKey: LTPCJQNYTYIMOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.169199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6355376
• LogD (pH = 7.4): 2.6355376
• Log P: 2.6355376
• 摩尔折射率: 101.9938 cm^3
• 极化性: 39.6884 Å^3
• 极化表面积: 66.02 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: 1
• Log P: 2.66
• LOG S: -4.18
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 7