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

• ChemBase编号: 389143
• 分子式: C19H20ClNO3S
• 平均质量: 377.885
• 单一同位素质量: 377.08524219
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CCSC)C1
• Canonical SMILES: CSCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClNO3S/c1-25-8-5-18(23)21-6-7-24-19-15(12-21)9-14(11-17(19)22)13-3-2-4-16(20)10-13/h2-4,9-11,22H,5-8,12H2,1H3
• InChIKey: FARLUFSQTFIUPF-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]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(methylsulfanyl)propan-1-one
• 别名: 7-(3-chlorophenyl)-4-[3-(methylthio)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.82
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.8181574
• LogD (pH = 7.4): 3.8157175
• Log P: 3.8181887
• 摩尔折射率: 102.3692 cm^3
• 极化性: 40.838184 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.640634
• 质子受体: 3