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

• ChemBase编号: 581253
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(ncc(c1)CNC(=O)CN1Cc2c(OC(C1)C)ccc(c2)C)Cc1ccccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cc(C)cc2)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c1-18-8-9-23-22(10-18)16-27(13-19(2)30-23)17-24(29)25-11-21-12-26-28(15-21)14-20-6-4-3-5-7-20/h3-10,12,15,19H,11,13-14,16-17H2,1-2H3,(H,25,29)
• InChIKey: ICIADFNHUOSASX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.94
• LOG S: -4.84
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.1513739
• LogD (pH = 7.4): 3.2224877
• Log P: 3.2869658
• 摩尔折射率: 129.487 cm^3
• 极化性: 45.41738 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
• Acid pKa: 15.197783
• 质子受体: 4
• 质子供体: 1