N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 852854
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN(C(=O)c1coc(c1)CN1CCOCC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H20N4O3S/c1-21(10-13-2-3-16-17(8-13)20-26-19-16)18(23)14-9-15(25-12-14)11-22-4-6-24-7-5-22/h2-3,8-9,12H,4-7,10-11H2,1H3
• InChIKey: IXOOVHKHWMDKSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-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): 1.5925112
• LogD (pH = 7.4): 1.9163043
• Log P: 1.9224833
• 摩尔折射率: 100.0329 cm^3
• 极化性: 38.484154 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: 0.73
• LOG S: -2.54
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5