2-methyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 498705
• 分子式: C23H26N2O3S2
• 平均质量: 442.59414
• 单一同位素质量: 442.1384847
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cc(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1cccc(c1)OCCc1cscc1)CC1CCCO1
• InChI: InChI=1S/C23H26N2O3S2/c1-17-24-22(16-30-17)23(26)25(14-21-6-3-9-27-21)13-19-4-2-5-20(12-19)28-10-7-18-8-11-29-15-18/h2,4-5,8,11-12,15-16,21H,3,6-7,9-10,13-14H2,1H3
• InChIKey: UVFVXFNIYAGDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-thienyl)ethoxy]benzyl}-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): 4.2179103
• LogD (pH = 7.4): 4.217913
• Log P: 4.217913
• 摩尔折射率: 120.0108 cm^3
• 极化性: 45.86329 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.43
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9