1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)propan-1-one

• ChemBase编号: 656624
• 分子式: C19H20ClNO3S
• 平均质量: 377.885
• 单一同位素质量: 377.08524219
• SMILES: N1(C(=O)C(SC)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CSC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H20ClNO3S/c1-12(25-2)19(23)21-6-7-24-18-15(11-21)8-14(10-17(18)22)13-4-3-5-16(20)9-13/h3-5,8-10,12,22H,6-7,11H2,1-2H3
• InChIKey: WTNIASWCGGBQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylsulfanyl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[2-(methylthio)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.942353
• LogD (pH = 7.4): 3.939913
• Log P: 3.9423842
• 摩尔折射率: 102.2621 cm^3
• 极化性: 40.842003 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.97
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3