N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 705319
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c12c(CN(CCC(=O)NCCC3=CCCCC3)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-17-15-24(16-19-8-9-20(26-2)14-21(19)27-17)13-11-22(25)23-12-10-18-6-4-3-5-7-18/h6,8-9,14,17H,3-5,7,10-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: LHOQURZIGKVJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-3-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.657357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6259814
• LogD (pH = 7.4): 2.3847806
• Log P: 3.0513983
• 摩尔折射率: 108.7528 cm^3
• 极化性: 42.17781 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.7
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6