methyl 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoate

• ChemBase编号: 769315
• 分子式: C18H19ClN2O4
• 平均质量: 362.80746
• 单一同位素质量: 362.10333478
• SMILES: c12c(c(cc(c2)c2ncc(cc2)Cl)O)OCCN(C1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCOc2c(C1)cc(cc2O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C18H19ClN2O4/c1-11(18(23)24-2)21-5-6-25-17-13(10-21)7-12(8-16(17)22)15-4-3-14(19)9-20-15/h3-4,7-9,11,22H,5-6,10H2,1-2H3
• InChIKey: LGVXFGFHIWIXGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanoate
• IUPAC传统名: methyl 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
• 别名: methyl 2-[7-(5-chloropyridin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanoate

理论计算性质

JChem

• Acid pKa: 9.455572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7297301
• LogD (pH = 7.4): 2.887681
• Log P: 2.8939705
• 摩尔折射率: 93.8355 cm^3
• 极化性: 37.99293 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.99
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4