2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 336076
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(CC(=O)N(CCc2cn(nc2)C)C)Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CC(=O)N(CCc2cnn(c2)C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-4-5-9-20-16-26(15-19-8-6-7-10-21(19)28-20)17-22(27)24(2)12-11-18-13-23-25(3)14-18/h6-8,10,13-14,20H,4-5,9,11-12,15-17H2,1-3H3
• InChIKey: GERRMMIIEJAIGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.43833
• LogD (pH = 7.4): 2.8198748
• Log P: 2.9730682
• 摩尔折射率: 123.2109 cm^3
• 极化性: 43.267197 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.5
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6