N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 386464
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(nc(sc1)C)C(=O)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1csc(n1)C)CC1CCCO1)C
• InChI: InChI=1S/C14H23N3O2S/c1-11-15-13(10-20-11)14(18)17(7-6-16(2)3)9-12-5-4-8-19-12/h10,12H,4-9H2,1-3H3
• InChIKey: ZRCACDBFOAARRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methyl-N-(tetrahydrofuran-2-ylmethyl)-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): -1.9780428
• LogD (pH = 7.4): -0.22264157
• Log P: 0.87617964
• 摩尔折射率: 80.4807 cm^3
• 极化性: 30.810225 Å^3
• 极化表面积: 45.67 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: -0.52
• LOG S: -2.23
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6