N-[2-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 467578
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: O1c2c(CN(CC1C)CCNC(=O)c1cc(OCC=C)ccc1)cccc2
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NCCN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-3-13-26-20-9-6-8-18(14-20)22(25)23-11-12-24-15-17(2)27-21-10-5-4-7-19(21)16-24/h3-10,14,17H,1,11-13,15-16H2,2H3,(H,23,25)
• InChIKey: LFOBZCUZNRZRPM-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]-3-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(prop-2-en-1-yloxy)benzamide
• 别名: 3-(allyloxy)-N-[2-(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.583267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7926049
• LogD (pH = 7.4): 3.2558818
• Log P: 3.4516373
• 摩尔折射率: 107.2037 cm^3
• 极化性: 41.235176 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: 4.49
• LOG S: -4.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7