N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 469960
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(nc(sc1)CCC)C(=O)NCC1CN(C2CCOCC2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC1CCN(C1)C1CCOCC1
• InChI: InChI=1S/C17H27N3O2S/c1-2-3-16-19-15(12-23-16)17(21)18-10-13-4-7-20(11-13)14-5-8-22-9-6-14/h12-14H,2-11H2,1H3,(H,18,21)
• InChIKey: BJGDAEFENNEKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[1-(oxan-4-yl)pyrrolidin-3-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: 2-propyl-N-{[1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]methyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.614096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0234914
• LogD (pH = 7.4): -0.9122057
• Log P: 1.4059556
• 摩尔折射率: 92.5829 cm^3
• 极化性: 35.594673 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6