N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 333274
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)ncoc1C
• Canonical SMILES: Cc1ocnc1C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H33N3O3/c1-16-20(22-15-27-16)21(25)24(14-19-7-4-12-26-19)13-17-8-10-23(11-9-17)18-5-2-3-6-18/h15,17-19H,2-14H2,1H3
• InChIKey: RKYRIRKPXGIYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-methyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.395324
• LogD (pH = 7.4): -0.44133985
• Log P: 2.0592391
• 摩尔折射率: 105.3539 cm^3
• 极化性: 40.428745 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.94
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6