3-(4-methyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 773778
• 分子式: C17H22N2O2S2
• 平均质量: 350.49878
• 单一同位素质量: 350.11226995
• SMILES: N(C(=O)CCc1c(ncs1)C)(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)CCc1scnc1C
• InChI: InChI=1S/C17H22N2O2S2/c1-13-16(23-12-18-13)4-5-17(20)19(9-14-6-8-22-11-14)10-15-3-2-7-21-15/h6,8,11-12,15H,2-5,7,9-10H2,1H3
• InChIKey: KCHQVLSSJGEMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5417454
• LogD (pH = 7.4): 2.5420744
• Log P: 2.5420787
• 摩尔折射率: 93.2933 cm^3
• 极化性: 35.88679 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.18
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7