N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 765530
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(ccn1)C)CN(C(=O)CN1Cc2c(OCC1)cccc2)CCC
• Canonical SMILES: CCCN(C(=O)CN1CCOc2c(C1)cccc2)Cc1nccn1C
• InChI: InChI=1S/C19H26N4O2/c1-3-9-23(14-18-20-8-10-21(18)2)19(24)15-22-11-12-25-17-7-5-4-6-16(17)13-22/h4-8,10H,3,9,11-15H2,1-2H3
• InChIKey: PXXZFBIRTIBEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylacetamide
• 别名: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.037806243
• LogD (pH = 7.4): 1.4319174
• Log P: 1.4860152
• 摩尔折射率: 97.8588 cm^3
• 极化性: 37.748196 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.46
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6