N-[(5-fluoro-2-methylphenyl)methyl]-3-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 491782
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: c12c(CN(CCC(=O)NCc3c(ccc(c3)F)C)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C22H27FN2O3/c1-15-4-6-19(23)10-18(15)12-24-22(26)8-9-25-13-16(2)28-21-11-20(27-3)7-5-17(21)14-25/h4-7,10-11,16H,8-9,12-14H2,1-3H3,(H,24,26)
• InChIKey: IJDLGUVRAJBYPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.720446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9261482
• LogD (pH = 7.4): 2.6856627
• Log P: 3.356676
• 摩尔折射率: 107.35 cm^3
• 极化性: 41.271015 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.62
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5