7-(1,3-benzothiazol-2-yl)-4-[2-(2-hydroxyethoxy)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 641850
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCOCCO
• Canonical SMILES: OCCOCCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H22N2O4S/c23-7-10-25-8-5-22-6-9-26-19-15(13-22)11-14(12-17(19)24)20-21-16-3-1-2-4-18(16)27-20/h1-4,11-12,23-24H,5-10,13H2
• InChIKey: CKCKZCNQCKAQOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3132715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5939574
• LogD (pH = 7.4): 2.6427176
• Log P: 2.7097998
• 摩尔折射率: 114.5839 cm^3
• 极化性: 42.171276 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.15
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 6