N-(1-hydroxybutan-2-yl)-5-[(methylsulfanyl)methyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 480879
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: C(=O)(c1oc(cc1)CSC)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(C(CO)CC)Cc1ccccn1
• InChI: InChI=1S/C17H22N2O3S/c1-3-14(11-20)19(10-13-6-4-5-9-18-13)17(21)16-8-7-15(22-16)12-23-2/h4-9,14,20H,3,10-12H2,1-2H3
• InChIKey: LLPVZTNYDHTHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-5-[(methylsulfanyl)methyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-5-[(methylsulfanyl)methyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-5-[(methylthio)methyl]-N-(pyridin-2-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 15.093564
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7862173
• LogD (pH = 7.4): 1.8036482
• Log P: 1.8038753
• 摩尔折射率: 92.0163 cm^3
• 极化性: 35.30786 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.67
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 8