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

• ChemBase编号: 828945
• 分子式: C22H24N2O3S2
• 平均质量: 428.56756
• 单一同位素质量: 428.12283464
• SMILES: c1(C(=O)N(Cc2cc(OCCc3cscc3)ccc2)CC2OCCC2)scnc1
• Canonical SMILES: O=C(c1scnc1)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C22H24N2O3S2/c25-22(21-12-23-16-29-21)24(14-20-5-2-8-26-20)13-18-3-1-4-19(11-18)27-9-6-17-7-10-28-15-17/h1,3-4,7,10-12,15-16,20H,2,5-6,8-9,13-14H2
• InChIKey: CCNRKBGDQRMHNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.841433
• LogD (pH = 7.4): 3.8414376
• Log P: 3.8414376
• 摩尔折射率: 115.7262 cm^3
• 极化性: 44.11228 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: 3.9
• LOG S: -4.82
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9