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

• ChemBase编号: 831868
• 分子式: C22H22N2O4S
• 平均质量: 410.48608
• 单一同位素质量: 410.13002819
• SMILES: C1(C(=O)N2Cc3c(c(cc(c4nc5c(s4)cccc5)c3)O)OCC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H22N2O4S/c1-27-13-22(6-7-22)21(26)24-8-9-28-19-15(12-24)10-14(11-17(19)25)20-23-16-4-2-3-5-18(16)29-20/h2-5,10-11,25H,6-9,12-13H2,1H3
• InChIKey: HIKLKLQROJNKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1,3-benzothiazol-2-yl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.310692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3717258
• LogD (pH = 7.4): 3.3666723
• Log P: 3.3719375
• 摩尔折射率: 119.9454 cm^3
• 极化性: 44.18932 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.73
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4