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

• ChemBase编号: 607825
• 分子式: C21H24F2N2O3
• 平均质量: 390.4236664
• 单一同位素质量: 390.17549908
• SMILES: c12c(CN(CCC(=O)NCc3c(c(F)ccc3)F)CC(O1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CCC(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N2O3/c1-14-12-25(13-16-6-7-17(27-2)10-19(16)28-14)9-8-20(26)24-11-15-4-3-5-18(22)21(15)23/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,24,26)
• InChIKey: CNCAUNWQZJQEMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60287565
• LogD (pH = 7.4): 2.3551102
• Log P: 2.9859567
• 摩尔折射率: 102.5252 cm^3
• 极化性: 39.211906 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: 3.87
• LOG S: -5.26
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5