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

• ChemBase编号: 761750
• 分子式: C20H20N2O4S
• 平均质量: 384.4488
• 单一同位素质量: 384.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H20N2O4S/c1-12(20(24)25-2)22-7-8-26-18-14(11-22)9-13(10-16(18)23)19-21-15-5-3-4-6-17(15)27-19/h3-6,9-10,12,23H,7-8,11H2,1-2H3
• InChIKey: CKCLEVSCMPEBKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.312047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5662868
• LogD (pH = 7.4): 3.633265
• Log P: 3.639519
• 摩尔折射率: 112.5957 cm^3
• 极化性: 41.624565 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: 4.08
• LOG S: -4.48
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4