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

• ChemBase编号: 347917
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCC(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)CCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H24N2O3S/c1-3-7-21-19(24)6-8-22-9-10-25-20-16(13-22)11-15(12-17(20)23)18-5-4-14(2)26-18/h3-5,11-12,23H,1,6-10,13H2,2H3,(H,21,24)
• InChIKey: OSPCVZVLSKBCQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.527287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3181585
• LogD (pH = 7.4): 2.9091914
• Log P: 3.2150946
• 摩尔折射率: 104.8238 cm^3
• 极化性: 41.302433 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6