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

• ChemBase编号: 788182
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: C1(C(=O)NCC2(c3cc(F)ccc3)CCOCC2)Cc2c(OC1)cccc2
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C22H24FNO3/c23-19-6-3-5-18(13-19)22(8-10-26-11-9-22)15-24-21(25)17-12-16-4-1-2-7-20(16)27-14-17/h1-7,13,17H,8-12,14-15H2,(H,24,25)
• InChIKey: YSUQCZGRMYJKLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.888078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1717107
• LogD (pH = 7.4): 3.1717107
• Log P: 3.1717107
• 摩尔折射率: 101.2396 cm^3
• 极化性: 39.114384 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.59
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4