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

• ChemBase编号: 724419
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)O)OCCN(C2)CC(=O)NC1CC1
• Canonical SMILES: O=C(CN1CCOc2c(C1)cc(cc2O)c1nc2c(s1)cccc2)NC1CC1
• InChI: InChI=1S/C21H21N3O3S/c25-17-10-13(21-23-16-3-1-2-4-18(16)28-21)9-14-11-24(7-8-27-20(14)17)12-19(26)22-15-5-6-15/h1-4,9-10,15,25H,5-8,11-12H2,(H,22,26)
• InChIKey: RSLHNTPFFPTRSN-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-cyclopropylacetamide
• IUPAC传统名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-cyclopropylacetamide
• 别名: 2-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 9.312148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.517242
• LogD (pH = 7.4): 2.7967284
• Log P: 2.8071585
• 摩尔折射率: 117.2628 cm^3
• 极化性: 43.181435 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: 3.38
• LOG S: -4.97
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 4