N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 336837
• 分子式: C22H24N2O5S
• 平均质量: 428.50136
• 单一同位素质量: 428.14059288
• SMILES: c1(C(=O)N(Cc2cc(OCc3occc3)c(cc2)OC)CC2OCCC2)scnc1
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)c1cncs1)CC1CCCO1
• InChI: InChI=1S/C22H24N2O5S/c1-26-19-7-6-16(10-20(19)29-14-18-5-3-9-28-18)12-24(13-17-4-2-8-27-17)22(25)21-11-23-15-30-21/h3,5-7,9-11,15,17H,2,4,8,12-14H2,1H3
• InChIKey: QJCZGIXAUSQRIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[3-(2-furylmethoxy)-4-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6749053
• LogD (pH = 7.4): 2.6749098
• Log P: 2.6749098
• 摩尔折射率: 112.7195 cm^3
• 极化性: 43.11794 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.29
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 8