7-(1,3-benzothiazol-2-yl)-N-ethyl-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

• ChemBase编号: 561596
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C(=O)NCC)C2
• Canonical SMILES: CCNC(=O)N1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O3S/c1-2-20-19(24)22-7-8-25-17-13(11-22)9-12(10-15(17)23)18-21-14-5-3-4-6-16(14)26-18/h3-6,9-10,23H,2,7-8,11H2,1H3,(H,20,24)
• InChIKey: SVFYISFOXMOBIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-N-ethyl-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-N-ethyl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
• 别名: 7-(1,3-benzothiazol-2-yl)-N-ethyl-9-hydroxy-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide

理论计算性质

JChem

• Acid pKa: 9.310558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9204984
• LogD (pH = 7.4): 2.9154434
• Log P: 2.92071
• 摩尔折射率: 109.8413 cm^3
• 极化性: 39.835884 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.93
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2