N-(furan-2-ylmethyl)-4-methyl-2-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 783298
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N(Cc1ccco1)Cc1ccccn1)C
• InChI: InChI=1S/C19H21N3O2S/c1-13(2)18-21-14(3)17(25-18)19(23)22(12-16-8-6-10-24-16)11-15-7-4-5-9-20-15/h4-10,13H,11-12H2,1-3H3
• InChIKey: YBPIMKUCDHPADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-methyl-2-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-isopropyl-4-methyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(2-furylmethyl)-2-isopropyl-4-methyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9157085
• LogD (pH = 7.4): 2.933192
• Log P: 2.9334197
• 摩尔折射率: 97.0929 cm^3
• 极化性: 37.006096 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.9
• LOG S: -2.96
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6