2-(5-acetylthiophen-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 549815
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: c1(scc(c1)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC)C(=O)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO4S/c1-12(21)18-6-13(11-25-18)7-19(22)20-9-14-5-15-3-4-16(23-2)8-17(15)24-10-14/h3-4,6,8,11,14H,5,7,9-10H2,1-2H3,(H,20,22)
• InChIKey: WKUBAWZABWNMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.652234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.129045
• LogD (pH = 7.4): 2.1290448
• Log P: 2.129045
• 摩尔折射率: 96.3124 cm^3
• 极化性: 37.072884 Å^3
• 极化表面积: 64.63 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: 1
• Log P: 1.71
• LOG S: -3.28
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6