N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]cyclohex-1-ene-1-carboxamide

• ChemBase编号: 359246
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: O1c2c(CN(CC1C)CCNC(=O)C1=CCCCC1)cccc2
• Canonical SMILES: CC1CN(CCNC(=O)C2=CCCCC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C19H26N2O2/c1-15-13-21(14-17-9-5-6-10-18(17)23-15)12-11-20-19(22)16-7-3-2-4-8-16/h5-7,9-10,15H,2-4,8,11-14H2,1H3,(H,20,22)
• InChIKey: OOQVYSANDBEJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohex-1-ene-1-carboxamide
• 别名: N-[2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.778617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.183644
• LogD (pH = 7.4): 2.7312865
• Log P: 2.9877741
• 摩尔折射率: 92.9854 cm^3
• 极化性: 35.980896 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.79
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4