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

• ChemBase编号: 419774
• 分子式: C18H19NO4S
• 平均质量: 345.41276
• 单一同位素质量: 345.10347909
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C18H19NO4S/c1-11(20)17-6-14(10-24-17)18(21)19-8-12-5-13-3-4-15(22-2)7-16(13)23-9-12/h3-4,6-7,10,12H,5,8-9H2,1-2H3,(H,19,21)
• InChIKey: DCGHUIYAXCBJLN-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-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.148605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1488795
• LogD (pH = 7.4): 2.1488795
• Log P: 2.1488795
• 摩尔折射率: 92.261 cm^3
• 极化性: 35.041992 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.77
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5