N-(oxolan-2-ylmethyl)-2-propyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 668253
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(nc(sc1)CCC)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H23N3O2S/c1-2-6-17-20-16(13-24-17)18(22)21(12-15-8-5-10-23-15)11-14-7-3-4-9-19-14/h3-4,7,9,13,15H,2,5-6,8,10-12H2,1H3
• InChIKey: VRJOHLADXUOLSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-2-propyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-2-propyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.573239
• LogD (pH = 7.4): 2.590685
• Log P: 2.590912
• 摩尔折射率: 93.623 cm^3
• 极化性: 36.12019 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.04
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7