N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 606868
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N(CC1CCCO1)CC1CCC1
• InChI: InChI=1S/C19H29N3O2S/c23-19(17-11-20-18(25-17)14-21-8-1-2-9-21)22(12-15-5-3-6-15)13-16-7-4-10-24-16/h11,15-16H,1-10,12-14H2
• InChIKey: PRLPSSSRRPEJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(cyclobutylmethyl)-N-(oxolan-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(cyclobutylmethyl)-2-(pyrrolidin-1-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-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): 1.0740157
• LogD (pH = 7.4): 2.0735211
• Log P: 2.1265662
• 摩尔折射率: 100.1307 cm^3
• 极化性: 38.630775 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7