N-(1-methoxypropan-2-yl)-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 323782
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: O1C(CN(Cc2c1cccc2)CCC(=O)NC(COC)C)c1ccccc1
• Canonical SMILES: COCC(NC(=O)CCN1CC(Oc2c(C1)cccc2)c1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-17(16-26-2)23-22(25)12-13-24-14-19-10-6-7-11-20(19)27-21(15-24)18-8-4-3-5-9-18/h3-11,17,21H,12-16H2,1-2H3,(H,23,25)
• InChIKey: IYXOHBDLNICFME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-(2-methoxy-1-methylethyl)-3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.517941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.031354733
• LogD (pH = 7.4): 1.7138563
• Log P: 2.8710155
• 摩尔折射率: 106.3429 cm^3
• 极化性: 41.706776 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: 3.46
• LOG S: -3.61
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6