N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 319526
• 分子式: C20H25NO2S
• 平均质量: 343.483
• 单一同位素质量: 343.16060005
• SMILES: C(=O)(N(Cc1sc(cc1)C)C(CO)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCC(N(C(=O)C1Cc2c(C1)cccc2)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C20H25NO2S/c1-3-18(13-22)21(12-19-9-8-14(2)24-19)20(23)17-10-15-6-4-5-7-16(15)11-17/h4-9,17-18,22H,3,10-13H2,1-2H3
• InChIKey: HKGDTUKBNVRTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-[(5-methyl-2-thienyl)methyl]indane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.094302
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3762956
• LogD (pH = 7.4): 4.376296
• Log P: 4.376296
• 摩尔折射率: 98.5886 cm^3
• 极化性: 38.000557 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.84
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6