N-[(2S)-1-{7-[(2-chloro-6-fluorophenyl)(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide

• ChemBase编号: 346126
• 分子式: C23H26ClFN2O4S
• 平均质量: 480.9799432
• 单一同位素质量: 480.12858422
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CCSC)Cc2cc(C(c3c(Cl)cccc3F)O)ccc2OCC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCOc2c(C1)cc(cc2)C(c1c(F)cccc1Cl)O)NC(=O)C
• InChI: InChI=1S/C23H26ClFN2O4S/c1-14(28)26-19(8-11-32-2)23(30)27-9-10-31-20-7-6-15(12-16(20)13-27)22(29)21-17(24)4-3-5-18(21)25/h3-7,12,19,22,29H,8-11,13H2,1-2H3,(H,26,28)/t19-,22?/m0/s1
• InChIKey: IQTVBVJOZYMOMH-YDNXMHBPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-{7-[(2-chloro-6-fluorophenyl)(hydroxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-{7-[(2-chloro-6-fluorophenyl)(hydroxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-4-(methylsulfanyl)-1-oxobutan-2-yl]acetamide
• 别名: N-[(1S)-1-{[7-[(2-chloro-6-fluorophenyl)(hydroxy)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.232806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.690887
• LogD (pH = 7.4): 2.6908815
• Log P: 2.6908872
• 摩尔折射率: 123.8721 cm^3
• 极化性: 47.819225 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -4.98
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6