N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 589465
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1coc(c1)CN1CCOCC1)Cc1snnc1C
• InChI: InChI=1S/C15H20N4O3S/c1-11-14(23-17-16-11)9-18(2)15(20)12-7-13(22-10-12)8-19-3-5-21-6-4-19/h7,10H,3-6,8-9H2,1-2H3
• InChIKey: WKUWKCSKIRIVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-5-(4-morpholinylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.30145982
• LogD (pH = 7.4): 0.62522334
• Log P: 0.63140154
• 摩尔折射率: 88.2241 cm^3
• 极化性: 32.796368 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.96
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5