4-[(2-hydroxyethyl)(methyl)amino]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide

• ChemBase编号: 616425
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: O1c2c(CC(C1)CNC(=O)c1ccc(N(CCO)C)cc1)cccc2OC
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)NCC1COc2c(C1)cccc2OC)C
• InChI: InChI=1S/C21H26N2O4/c1-23(10-11-24)18-8-6-16(7-9-18)21(25)22-13-15-12-17-4-3-5-19(26-2)20(17)27-14-15/h3-9,15,24H,10-14H2,1-2H3,(H,22,25)
• InChIKey: QBBCYHHRIXANJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)(methyl)amino]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)(methyl)amino]-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• 别名: 4-[(2-hydroxyethyl)(methyl)amino]-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.336664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.096193
• LogD (pH = 7.4): 2.0962913
• Log P: 2.0962925
• 摩尔折射率: 105.6892 cm^3
• 极化性: 39.873295 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.69
• LOG S: -4.2
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7