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

• ChemBase编号: 334521
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CC(=O)NCc1sccc1
• Canonical SMILES: CCCCC1CN(CC(=O)NCc2cccs2)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H26N2O2S/c1-2-3-8-17-14-22(13-16-7-4-5-10-19(16)24-17)15-20(23)21-12-18-9-6-11-25-18/h4-7,9-11,17H,2-3,8,12-15H2,1H3,(H,21,23)
• InChIKey: DTYGLKMODTZJNR-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-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.352282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8914642
• LogD (pH = 7.4): 3.892487
• Log P: 3.9457524
• 摩尔折射率: 101.5457 cm^3
• 极化性: 39.664433 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -4.06
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5