N-[(2,3-difluorophenyl)methyl]-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide

• ChemBase编号: 337386
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: c12c(OC(CN(C1)CCC(=O)NCc1c(c(F)ccc1)F)C)ccc(c2)C
• Canonical SMILES: O=C(NCc1cccc(c1F)F)CCN1CC(C)Oc2c(C1)cc(C)cc2
• InChI: InChI=1S/C21H24F2N2O2/c1-14-6-7-19-17(10-14)13-25(12-15(2)27-19)9-8-20(26)24-11-16-4-3-5-18(22)21(16)23/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,24,26)
• InChIKey: HHOBDSKLYXMJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-3-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propanamide
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
• 别名: N-(2,3-difluorobenzyl)-3-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.263566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8816602
• LogD (pH = 7.4): 2.648557
• Log P: 3.6570492
• 摩尔折射率: 101.1032 cm^3
• 极化性: 38.428295 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5