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

• ChemBase编号: 579490
• 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)C(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H21N3O3S/c1-12(19(25)21-2)23-7-8-26-18-14(11-23)9-13(10-16(18)24)20-22-15-5-3-4-6-17(15)27-20/h3-6,9-10,12,24H,7-8,11H2,1-2H3,(H,21,25)
• InChIKey: HOWABEFHAPSJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpropanamide
• IUPAC传统名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methylpropanamide
• 别名: 2-[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: 9.312154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5547607
• LogD (pH = 7.4): 2.898203
• Log P: 2.9103582
• 摩尔折射率: 114.5455 cm^3
• 极化性: 42.06879 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.87
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3