2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 326335
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: N1(CC(=O)N(C(c2nccs2)C)C)CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CC(=O)N(C(c2nccs2)C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H27N3O3S/c1-17(24-25-12-13-31-24)26(2)23(28)16-27-14-18-8-4-6-10-20(18)30-22(15-27)19-9-5-7-11-21(19)29-3/h4-13,17,22H,14-16H2,1-3H3
• InChIKey: INGICHJDQCTECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.399559
• LogD (pH = 7.4): 3.3136504
• Log P: 3.3556046
• 摩尔折射率: 121.183 cm^3
• 极化性: 47.21603 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.52
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5