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

• ChemBase编号: 782265
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1oc(cc1C)COc1ccccc1)Cc1snnc1C
• InChI: InChI=1S/C18H19N3O3S/c1-12-9-15(11-23-14-7-5-4-6-8-14)24-17(12)18(22)21(3)10-16-13(2)19-20-25-16/h4-9H,10-11H2,1-3H3
• InChIKey: KPTVUSGIGHCQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9087286
• LogD (pH = 7.4): 2.9087296
• Log P: 2.9087296
• 摩尔折射率: 96.6014 cm^3
• 极化性: 35.920074 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.76
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6