methyl 4-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}benzoate

• ChemBase编号: 716321
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: O1c2c(CC(NCc3ccc(C(=O)OC)cc3)C1)cccc2OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C19H21NO4/c1-22-17-5-3-4-15-10-16(12-24-18(15)17)20-11-13-6-8-14(9-7-13)19(21)23-2/h3-9,16,20H,10-12H2,1-2H3
• InChIKey: YPRSAJNHEFVUHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07989583
• LogD (pH = 7.4): 1.546473
• Log P: 3.1211054
• 摩尔折射率: 91.3265 cm^3
• 极化性: 35.61875 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.46
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4