5-tert-butyl-4-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)furan-2-carboxamide

• ChemBase编号: 374000
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(oc(c1)C(=O)N)C(C)(C)C)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C18H27N3O2S/c1-10(15-11(2)24-12(3)20-15)21(7)9-13-8-14(17(19)22)23-16(13)18(4,5)6/h8,10H,9H2,1-7H3,(H2,19,22)
• InChIKey: AIEOPUWVOSDIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.72811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.152227
• LogD (pH = 7.4): 3.0526056
• Log P: 3.0930145
• 摩尔折射率: 97.9031 cm^3
• 极化性: 37.11316 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6