N-(2,5-difluorophenyl)-3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanamide

• ChemBase编号: 824760
• 分子式: C20H22F2N2O2
• 平均质量: 360.3976864
• 单一同位素质量: 360.16493439
• SMILES: c1(NC(=O)CCNC2Cc3c(ccc(c3)OC)CC2)cc(ccc1F)F
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCC(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C20H22F2N2O2/c1-26-17-6-3-13-2-5-16(10-14(13)11-17)23-9-8-20(25)24-19-12-15(21)4-7-18(19)22/h3-4,6-7,11-12,16,23H,2,5,8-10H2,1H3,(H,24,25)
• InChIKey: IDGYJTOZHCXYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-difluorophenyl)-3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanamide
• IUPAC传统名: N-(2,5-difluorophenyl)-3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanamide
• 别名: N-(2,5-difluorophenyl)-3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 11.669828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.45384204
• LogD (pH = 7.4): 1.4611776
• Log P: 3.6415107
• 摩尔折射率: 97.5991 cm^3
• 极化性: 36.517258 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.73
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6