1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase编号: 422731
• 分子式: C22H24ClNO4
• 平均质量: 401.88326
• 单一同位素质量: 401.13938593
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCCN(C1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2OC)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C22H24ClNO4/c1-4-5-6-21(25)24-9-10-28-22-16(14-24)11-15(12-20(22)27-3)18-13-17(23)7-8-19(18)26-2/h4,7-8,11-13H,1,5-6,9-10,14H2,2-3H3
• InChIKey: QTPPBWFJTRAKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC传统名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• 别名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(4-pentenoyl)-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): 4.033953
• LogD (pH = 7.4): 4.033953
• Log P: 4.033953
• 摩尔折射率: 110.1065 cm^3
• 极化性: 43.807373 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.73
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4