4-fluoro-N-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)formamido]ethyl}benzamide

• ChemBase编号: 729978
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: C1(C(=O)NCCNC(=O)c2ccc(cc2)F)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O4/c1-26-17-4-2-3-14-11-15(12-27-18(14)17)20(25)23-10-9-22-19(24)13-5-7-16(21)8-6-13/h2-8,15H,9-12H2,1H3,(H,22,24)(H,23,25)
• InChIKey: XPTXOIOODBUWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)formamido]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.3028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9564848
• LogD (pH = 7.4): 1.956485
• Log P: 1.956485
• 摩尔折射率: 97.9803 cm^3
• 极化性: 37.195072 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.99
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6