1-(azocan-1-yl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 707095
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: c12c(OC(CN(C1)CCC(=O)N1CCCCCCC1)C)ccc(c2)C
• Canonical SMILES: CC1CN(CCC(=O)N2CCCCCCC2)Cc2c(O1)ccc(c2)C
• InChI: InChI=1S/C21H32N2O2/c1-17-8-9-20-19(14-17)16-22(15-18(2)25-20)13-10-21(24)23-11-6-4-3-5-7-12-23/h8-9,14,18H,3-7,10-13,15-16H2,1-2H3
• InChIKey: IMXATPRVPUKHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azocan-1-yl)-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-(azocan-1-yl)-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-[3-(1-azocanyl)-3-oxopropyl]-2,7-dimethyl-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): 0.81444544
• LogD (pH = 7.4): 2.578918
• Log P: 3.6103518
• 摩尔折射率: 102.2985 cm^3
• 极化性: 39.82873 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3