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

• ChemBase编号: 633824
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C1(C(=O)NCCOc2cc(c(cc2)C)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H25NO4/c1-14-7-8-18(11-15(14)2)25-10-9-22-21(23)17-12-16-5-4-6-19(24-3)20(16)26-13-17/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,22,23)
• InChIKey: TWBSLKRFHRTGEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.325197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6086383
• LogD (pH = 7.4): 3.6086383
• Log P: 3.6086383
• 摩尔折射率: 100.3344 cm^3
• 极化性: 38.850163 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.86
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6