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

• ChemBase编号: 579580
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3O3S/c1-21-18(25)6-7-23-8-9-26-19-14(12-23)10-13(11-16(19)24)20-22-15-4-2-3-5-17(15)27-20/h2-5,10-11,24H,6-9,12H2,1H3,(H,21,25)
• InChIKey: VQRPHNPDWFTYLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.315916
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97825587
• LogD (pH = 7.4): 2.3981016
• Log P: 2.5786068
• 摩尔折射率: 114.751 cm^3
• 极化性: 42.068794 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 2.53
• LOG S: -4.16
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4