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

• ChemBase编号: 327124
• 分子式: C19H19ClF2N2O2
• 平均质量: 380.8161664
• 单一同位素质量: 380.11031198
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)CC(=O)NCc1c(ccc(c1)F)F
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cc(Cl)cc2)NCc1cc(F)ccc1F
• InChI: InChI=1S/C19H19ClF2N2O2/c1-12-9-24(10-14-6-15(20)2-5-18(14)26-12)11-19(25)23-8-13-7-16(21)3-4-17(13)22/h2-7,12H,8-11H2,1H3,(H,23,25)
• InChIKey: WHKILDVRUGOTKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.166971
• LogD (pH = 7.4): 3.5041084
• Log P: 3.51066
• 摩尔折射率: 96.1674 cm^3
• 极化性: 36.754246 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.7
• LOG S: -4.34
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4