2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-(6-hydroxy-6-methylheptan-2-yl)acetamide

• ChemBase编号: 320557
• 分子式: C20H31ClN2O3
• 平均质量: 382.92474
• 单一同位素质量: 382.20232054
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)CC(=O)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(NC(=O)CN1CC(C)Oc2c(C1)cc(Cl)cc2)CCCC(O)(C)C
• InChI: InChI=1S/C20H31ClN2O3/c1-14(6-5-9-20(3,4)25)22-19(24)13-23-11-15(2)26-18-8-7-17(21)10-16(18)12-23/h7-8,10,14-15,25H,5-6,9,11-13H2,1-4H3,(H,22,24)
• InChIKey: IBEVXYAAIJZNAU-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-(6-hydroxy-6-methylheptan-2-yl)acetamide
• IUPAC传统名: 2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(6-hydroxy-6-methylheptan-2-yl)acetamide
• 别名: 2-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(5-hydroxy-1,5-dimethylhexyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.826882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.425269
• LogD (pH = 7.4): 2.9337914
• Log P: 2.9462986
• 摩尔折射率: 105.0011 cm^3
• 极化性: 41.273457 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.55
• LOG S: -4.3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7