5-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 663590
• 分子式: C24H28N2O3S2
• 平均质量: 456.62072
• 单一同位素质量: 456.15413477
• SMILES: c1(C(=O)N(Cc2cc(OCCc3c(ncs3)C)ccc2)CC2OCCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N(Cc1cccc(c1)OCCc1scnc1C)CC1CCCO1
• InChI: InChI=1S/C24H28N2O3S2/c1-17-8-9-23(31-17)24(27)26(15-21-7-4-11-28-21)14-19-5-3-6-20(13-19)29-12-10-22-18(2)25-16-30-22/h3,5-6,8-9,13,16,21H,4,7,10-12,14-15H2,1-2H3
• InChIKey: NXZJARZHBLWKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-({3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-methyl-N-{3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7498527
• LogD (pH = 7.4): 4.751092
• Log P: 4.751108
• 摩尔折射率: 125.2685 cm^3
• 极化性: 47.624207 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: 4.61
• LOG S: -5.86
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9