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

• ChemBase编号: 478341
• 分子式: C23H24N2O4S
• 平均质量: 424.51266
• 单一同位素质量: 424.14567826
• SMILES: c12c(c(cc(c2)c2c(OC)cccc2)OC)OCCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)C)c1ccccc1OC
• InChI: InChI=1S/C23H24N2O4S/c1-15-24-18(14-30-15)12-22(26)25-8-9-29-23-17(13-25)10-16(11-21(23)28-3)19-6-4-5-7-20(19)27-2/h4-7,10-11,14H,8-9,12-13H2,1-3H3
• InChIKey: JIOILJPFOUMUGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.144914
• LogD (pH = 7.4): 3.146254
• Log P: 3.1462712
• 摩尔折射率: 115.4277 cm^3
• 极化性: 45.793243 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.61
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3