N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 579344
• 分子式: C19H19F2NO4
• 平均质量: 363.3552664
• 单一同位素质量: 363.12821453
• SMILES: c1(c(c(CNC(=O)C2Cc3c(OC2)ccc(c3)OC)ccc1OC)F)F
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1ccc(c(c1F)F)OC
• InChI: InChI=1S/C19H19F2NO4/c1-24-14-4-6-15-12(8-14)7-13(10-26-15)19(23)22-9-11-3-5-16(25-2)18(21)17(11)20/h3-6,8,13H,7,9-10H2,1-2H3,(H,22,23)
• InChIKey: ISPGSELMNDCLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-6-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.695575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7899516
• LogD (pH = 7.4): 2.7899513
• Log P: 2.7899516
• 摩尔折射率: 91.2084 cm^3
• 极化性: 34.74775 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.09
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5