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

• ChemBase编号: 348579
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: O1c2c(CN(CC1CCCC)CCNC(=O)Cc1cscc1)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)Cc2cscc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H28N2O2S/c1-2-3-7-19-15-23(14-18-6-4-5-8-20(18)25-19)11-10-22-21(24)13-17-9-12-26-16-17/h4-6,8-9,12,16,19H,2-3,7,10-11,13-15H2,1H3,(H,22,24)
• InChIKey: OAARGXXFQWJKGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.645005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0788875
• LogD (pH = 7.4): 3.7077372
• Log P: 4.050326
• 摩尔折射率: 106.461 cm^3
• 极化性: 41.504307 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.74
• LOG S: -4.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6