N-(1-hydroxybutan-2-yl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 450497
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: C(=O)(c1c(cco1)C)N(Cc1sc(cc1)C)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1occc1C)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C16H21NO3S/c1-4-13(10-18)17(9-14-6-5-12(3)21-14)16(19)15-11(2)7-8-20-15/h5-8,13,18H,4,9-10H2,1-3H3
• InChIKey: GSJQAVDWEZRRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-3-methyl-N-[(5-methylthiophen-2-yl)methyl]furan-2-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-3-methyl-N-[(5-methyl-2-thienyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 15.093608
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.377117
• LogD (pH = 7.4): 3.377117
• Log P: 3.377117
• 摩尔折射率: 84.1558 cm^3
• 极化性: 31.662447 Å^3
• 极化表面积: 53.68 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: 2.99
• LOG S: -4.0
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 6