2,3-difluoro-6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide

• ChemBase编号: 710436
• 分子式: C19H19F2NO4
• 平均质量: 363.3552664
• 单一同位素质量: 363.12821453
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1c(OC)ccc(c1F)F
• InChI: InChI=1S/C19H19F2NO4/c1-24-13-4-3-12-7-11(10-26-16(12)8-13)9-22-19(23)17-15(25-2)6-5-14(20)18(17)21/h3-6,8,11H,7,9-10H2,1-2H3,(H,22,23)
• InChIKey: VQADSBNOUUEYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-difluoro-6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• IUPAC传统名: 2,3-difluoro-6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• 别名: 2,3-difluoro-6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.962263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8060832
• LogD (pH = 7.4): 2.8060727
• Log P: 2.8060832
• 摩尔折射率: 91.8643 cm^3
• 极化性: 34.55039 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: 2.78
• LOG S: -4.22
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5