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

• ChemBase编号: 372509
• 分子式: C20H20N2O3S2
• 平均质量: 400.5144
• 单一同位素质量: 400.09153451
• SMILES: c12c(c(cc(c3sccc3)c2)OC)OCCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)C)c1cccs1
• InChI: InChI=1S/C20H20N2O3S2/c1-13-21-16(12-27-13)10-19(23)22-5-6-25-20-15(11-22)8-14(9-17(20)24-2)18-4-3-7-26-18/h3-4,7-9,12H,5-6,10-11H2,1-2H3
• InChIKey: BZEYQNNULZMORY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0797331
• LogD (pH = 7.4): 3.0810733
• Log P: 3.0810905
• 摩尔折射率: 105.8544 cm^3
• 极化性: 41.941353 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.75
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3