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

• ChemBase编号: 379317
• 分子式: C19H20ClNO4
• 平均质量: 361.8194
• 单一同位素质量: 361.10808581
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClNO4/c1-2-24-12-18(23)21-6-7-25-19-15(11-21)8-14(10-17(19)22)13-4-3-5-16(20)9-13/h3-5,8-10,22H,2,6-7,11-12H2,1H3
• InChIKey: PSYSFCVETQBLGV-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-ethoxyethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-ethoxyethanone
• 别名: 7-(3-chlorophenyl)-4-(ethoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.64063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9427006
• LogD (pH = 7.4): 2.9402606
• Log P: 2.9427319
• 摩尔折射率: 96.49 cm^3
• 极化性: 38.473896 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.33
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4