1-[7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 421508
• 分子式: C24H26N2O5S
• 平均质量: 454.53864
• 单一同位素质量: 454.15624294
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C(=O)Cc2nc(sc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)C)c1c(OC)cccc1OC
• InChI: InChI=1S/C24H26N2O5S/c1-15-25-18(14-32-15)12-22(27)26-8-9-31-24-17(13-26)10-16(11-21(24)30-4)23-19(28-2)6-5-7-20(23)29-3/h5-7,10-11,14H,8-9,12-13H2,1-4H3
• InChIKey: AJOGSJCOAJFNBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2,6-dimethoxyphenyl)-9-methoxy-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-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 7-(2,6-dimethoxyphenyl)-9-methoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9872427
• LogD (pH = 7.4): 2.9885828
• Log P: 2.9886
• 摩尔折射率: 121.8909 cm^3
• 极化性: 48.321365 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.11
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 3