N-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-[(2-hydroxyethyl)(methyl)amino]benzamide

• ChemBase编号: 559588
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(NC1Cc2c(OC1)cccc2)c1ccc(N(CCO)C)cc1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)NC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C19H22N2O3/c1-21(10-11-22)17-8-6-14(7-9-17)19(23)20-16-12-15-4-2-3-5-18(15)24-13-16/h2-9,16,22H,10-13H2,1H3,(H,20,23)
• InChIKey: NZAPXEDTSVQBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-[(2-hydroxyethyl)(methyl)amino]benzamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-4-[(2-hydroxyethyl)(methyl)amino]benzamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-4-[(2-hydroxyethyl)(methyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.359025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2091115
• LogD (pH = 7.4): 2.209208
• Log P: 2.2092092
• 摩尔折射率: 94.286 cm^3
• 极化性: 35.50696 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5