1-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 567756
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: N1(C(=O)CCc2c(OC)cccc2)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C21H24ClNO3/c1-3-18-14-23(13-16-8-10-17(22)12-20(16)26-18)21(24)11-9-15-6-4-5-7-19(15)25-2/h4-8,10,12,18H,3,9,11,13-14H2,1-2H3
• InChIKey: GZFVAXWWIVPKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(2-methoxyphenyl)propan-1-one
• 别名: 8-chloro-2-ethyl-4-[3-(2-methoxyphenyl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.47672
• LogD (pH = 7.4): 4.47672
• Log P: 4.47672
• 摩尔折射率: 102.8998 cm^3
• 极化性: 40.190163 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.58
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3