N-(cyclopropylmethyl)-N-propyl-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 512508
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)CC1CC1
• InChI: InChI=1S/C20H28N6O2/c1-2-8-26(13-16-4-5-16)19(27)17-15-28-18(23-17)14-24-9-11-25(12-10-24)20-21-6-3-7-22-20/h3,6-7,15-16H,2,4-5,8-14H2,1H3
• InChIKey: OUIOGUOXBRRZBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-propyl-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-propyl-2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-N-propyl-2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5964918
• LogD (pH = 7.4): 1.7643465
• Log P: 1.7669662
• 摩尔折射率: 107.5104 cm^3
• 极化性: 40.28852 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.02
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6