2-chloro-6-methoxy-4-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}phenol

• ChemBase编号: 459003
• 分子式: C18H20ClNO4
• 平均质量: 349.8087
• 单一同位素质量: 349.10808581
• SMILES: O1c2c(CC(NCc3cc(c(c(c3)OC)O)Cl)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C18H20ClNO4/c1-22-15-5-3-4-12-8-13(10-24-18(12)15)20-9-11-6-14(19)17(21)16(7-11)23-2/h3-7,13,20-21H,8-10H2,1-2H3
• InChIKey: WKHYREYLAPPXGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)amino]methyl}phenol
• 别名: 2-chloro-6-methoxy-4-{[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.152248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31866232
• LogD (pH = 7.4): 1.8526493
• Log P: 2.43326
• 摩尔折射率: 92.5501 cm^3
• 极化性: 36.230415 Å^3
• 极化表面积: 59.95 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: 5
• 质子供体: 2
• Log P: 3.35
• LOG S: -3.17
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 3