N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 601266
• 分子式: C23H26FNO4
• 平均质量: 399.4552432
• 单一同位素质量: 399.18458654
• SMILES: C1(C(=O)NCC2(c3cc(F)ccc3)CCOCC2)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C23H26FNO4/c1-27-20-7-2-4-16-12-17(14-29-21(16)20)22(26)25-15-23(8-10-28-11-9-23)18-5-3-6-19(24)13-18/h2-7,13,17H,8-12,14-15H2,1H3,(H,25,26)
• InChIKey: KIPWRHDYKOLMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Log P: 3.0140395
• 摩尔折射率: 107.7028 cm^3
• 极化性: 41.648663 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
• Acid pKa: 14.783464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0140395
• LogD (pH = 7.4): 3.0140395

Provided by Chembridge

• Log P: 2.98
• LOG S: -4.66
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1