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

• ChemBase编号: 714805
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H22FN3O3/c1-27-16-4-2-14-8-13(12-28-19(14)10-16)11-23-21(26)7-6-20-24-17-5-3-15(22)9-18(17)25-20/h2-5,9-10,13H,6-8,11-12H2,1H3,(H,23,26)(H,24,25)
• InChIKey: PMIWQIQBUGTTPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.900349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1604738
• LogD (pH = 7.4): 2.393577
• Log P: 2.3976552
• 摩尔折射率: 102.173 cm^3
• 极化性: 40.45772 Å^3
• 极化表面积: 76.24 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: 2.88
• LOG S: -4.46
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6