1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 823014
• 分子式: C23H20N2O3S2
• 平均质量: 436.5465
• 单一同位素质量: 436.09153451
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C(=O)Cc1cscc1)C2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H20N2O3S2/c1-27-19-12-16(23-24-18-4-2-3-5-20(18)30-23)11-17-13-25(7-8-28-22(17)19)21(26)10-15-6-9-29-14-15/h2-6,9,11-12,14H,7-8,10,13H2,1H3
• InChIKey: XFGNRFGGVDDOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(3-thienylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.434303
• LogD (pH = 7.4): 4.4344454
• Log P: 4.4344473
• 摩尔折射率: 127.8293 cm^3
• 极化性: 47.01309 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.48
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3