4-methyl-N-(oxolan-2-ylmethyl)-2-(propan-2-yl)-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 748178
• 分子式: C18H24N2O2S2
• 平均质量: 364.52536
• 单一同位素质量: 364.12792002
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C18H24N2O2S2/c1-12(2)17-19-13(3)16(24-17)18(21)20(9-14-6-8-23-11-14)10-15-5-4-7-22-15/h6,8,11-12,15H,4-5,7,9-10H2,1-3H3
• InChIKey: YBWCMEAFSHOLHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4838772
• LogD (pH = 7.4): 3.4839308
• Log P: 3.4839315
• 摩尔折射率: 98.129 cm^3
• 极化性: 37.45008 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.71
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6