5-acetyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 843258
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: s1c(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)ccc1C(=O)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C18H19NO4S/c1-11(20)16-5-6-17(24-16)18(21)19-9-12-7-13-3-4-14(22-2)8-15(13)23-10-12/h3-6,8,12H,7,9-10H2,1-2H3,(H,19,21)
• InChIKey: UIRINHQTYMHDMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.2813184
• Log P: 2.281319
• 摩尔折射率: 92.0451 cm^3
• 极化性: 35.047546 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.282416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.281319

Provided by Chembridge

• Log P: 2.47
• LOG S: -3.83
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1