2-(5-acetylthiophen-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 588718
• 分子式: C19H21NO3S
• 平均质量: 343.43994
• 单一同位素质量: 343.12421454
• SMILES: c1(scc(c1)CC(=O)NCC1Cc2c(OCC1)cccc2)C(=O)C
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H21NO3S/c1-13(21)18-9-15(12-24-18)10-19(22)20-11-14-6-7-23-17-5-3-2-4-16(17)8-14/h2-5,9,12,14H,6-8,10-11H2,1H3,(H,20,22)
• InChIKey: PWEGIJSFXJCBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.730834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.689728
• LogD (pH = 7.4): 2.689728
• Log P: 2.689728
• 摩尔折射率: 94.549 cm^3
• 极化性: 36.37591 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.7
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5