ethyl 7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate

• ChemBase编号: 443668
• 分子式: C18H18ClNO4
• 平均质量: 347.79282
• 单一同位素质量: 347.09243574
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)OCC)C1
• Canonical SMILES: CCOC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClNO4/c1-2-23-18(22)20-6-7-24-17-14(11-20)8-13(10-16(17)21)12-4-3-5-15(19)9-12/h3-5,8-10,21H,2,6-7,11H2,1H3
• InChIKey: ACPCRYWQTRWBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxylate
• IUPAC传统名: ethyl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
• 别名: ethyl 7-(3-chlorophenyl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxylate

理论计算性质

JChem

• Acid pKa: 9.6404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7361133
• LogD (pH = 7.4): 3.7336721
• Log P: 3.7361445
• 摩尔折射率: 91.6602 cm^3
• 极化性: 36.634617 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.4
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3