2-fluoro-5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide

• ChemBase编号: 407154
• 分子式: C18H18FNO3
• 平均质量: 315.3388232
• 单一同位素质量: 315.12707166
• SMILES: c1(C(=O)N)c(ccc(c1)CC1Cc2c(OC1)cc(cc2)OC)F
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C18H18FNO3/c1-22-14-4-3-13-7-12(10-23-17(13)9-14)6-11-2-5-16(19)15(8-11)18(20)21/h2-5,8-9,12H,6-7,10H2,1H3,(H2,20,21)
• InChIKey: UDVUDDJDHAZKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• IUPAC传统名: 2-fluoro-5-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]benzamide
• 别名: 2-fluoro-5-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.83429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0790482
• LogD (pH = 7.4): 3.0790496
• Log P: 3.0790482
• 摩尔折射率: 85.3574 cm^3
• 极化性: 32.115143 Å^3
• 极化表面积: 61.55 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: 3.0
• LOG S: -4.06
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 4