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

• ChemBase编号: 645464
• 分子式: C28H26N2O4S
• 平均质量: 486.58204
• 单一同位素质量: 486.16132832
• SMILES: n1c(scc1CC(=O)N1Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1)c1ccccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1csc(n1)c1ccccc1)c1cccc(c1)OC
• InChI: InChI=1S/C28H26N2O4S/c1-32-24-10-6-9-20(14-24)21-13-22-17-30(11-12-34-27(22)25(15-21)33-2)26(31)16-23-18-35-28(29-23)19-7-4-3-5-8-19/h3-10,13-15,18H,11-12,16-17H2,1-2H3
• InChIKey: RKNXOQBEVCVRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
• 别名: 9-methoxy-7-(3-methoxyphenyl)-4-[(2-phenyl-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): 5.0478272
• LogD (pH = 7.4): 5.047975
• Log P: 5.0479765
• 摩尔折射率: 146.0886 cm^3
• 极化性: 54.31543 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.66
• LOG S: -6.07
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4