N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 692647
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCO)cc(oc1)CN1CCOCC1
• Canonical SMILES: OCCN(C(=O)c1coc(c1)CN1CCOCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H24N2O4S/c1-14-2-3-17(25-14)12-20(4-7-21)18(22)15-10-16(24-13-15)11-19-5-8-23-9-6-19/h2-3,10,13,21H,4-9,11-12H2,1H3
• InChIKey: KEYXCXVOVBHEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 15.5729065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3177737
• LogD (pH = 7.4): 1.6413221
• Log P: 1.6474944
• 摩尔折射率: 97.789 cm^3
• 极化性: 36.934334 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7