N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 781228
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(sc(cc1)COC)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1cc2CCCc2cc1OC
• InChI: InChI=1S/C18H21NO3S/c1-21-11-15-6-7-17(23-15)18(20)19-10-14-8-12-4-3-5-13(12)9-16(14)22-2/h6-9H,3-5,10-11H2,1-2H3,(H,19,20)
• InChIKey: AGKRIDVGCCBPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.836661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.543147
• LogD (pH = 7.4): 3.5431468
• Log P: 3.543147
• 摩尔折射率: 92.2312 cm^3
• 极化性: 34.80632 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.66
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6