2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase编号: 313308
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)C)CC(=O)NCCCn1nccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cc(C)cc2)NCCCn1cccn1
• InChI: InChI=1S/C19H26N4O2/c1-15-5-6-18-17(11-15)13-22(12-16(2)25-18)14-19(24)20-7-3-9-23-10-4-8-21-23/h4-6,8,10-11,16H,3,7,9,12-14H2,1-2H3,(H,20,24)
• InChIKey: BEJLRVIZBAEKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(pyrazol-1-yl)propyl]acetamide
• 别名: 2-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.3744755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41996804
• LogD (pH = 7.4): 1.6103752
• Log P: 1.6997002
• 摩尔折射率: 109.2162 cm^3
• 极化性: 37.746708 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6