2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 818843
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H22N2O3S/c1-3-6-20-18(23)12-21-7-8-24-19-15(11-21)9-14(10-16(19)22)17-5-4-13(2)25-17/h3-5,9-10,22H,1,6-8,11-12H2,2H3,(H,20,23)
• InChIKey: KMCCMUSMQAMMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.52259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5288723
• LogD (pH = 7.4): 2.965007
• Log P: 2.978082
• 摩尔折射率: 100.1244 cm^3
• 极化性: 39.460102 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.52
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5