8-methoxy-N-{2-[methyl(phenyl)amino]ethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 554075
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C1(C(=O)NCCN(c2ccccc2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCN(c1ccccc1)C
• InChI: InChI=1S/C20H24N2O3/c1-22(17-8-4-3-5-9-17)12-11-21-20(23)16-13-15-7-6-10-18(24-2)19(15)25-14-16/h3-10,16H,11-14H2,1-2H3,(H,21,23)
• InChIKey: ZDCOYLKPAXXFCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.528555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8049371
• LogD (pH = 7.4): 2.846948
• Log P: 2.8475106
• 摩尔折射率: 98.2174 cm^3
• 极化性: 37.626186 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.12
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6