4-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one

• ChemBase编号: 539496
• 分子式: C21H19N3O4S
• 平均质量: 409.45826
• 单一同位素质量: 409.1096271
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)C1CC(=O)NC1)C2
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H19N3O4S/c25-16-8-12(20-23-15-3-1-2-4-17(15)29-20)7-14-11-24(5-6-28-19(14)16)21(27)13-9-18(26)22-10-13/h1-4,7-8,13,25H,5-6,9-11H2,(H,22,26)
• InChIKey: LTCYJRDCANQNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 4-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one
• 别名: 4-{[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.310679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6959482
• LogD (pH = 7.4): 1.6908947
• Log P: 1.69616
• 摩尔折射率: 117.2194 cm^3
• 极化性: 42.873608 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -3.14
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 2