5-(morpholin-4-ylmethyl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 581794
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1noc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C17H28N4O3/c1-13(2)21-4-3-14(11-21)10-18-17(22)16-9-15(24-19-16)12-20-5-7-23-8-6-20/h9,13-14H,3-8,10-12H2,1-2H3,(H,18,22)
• InChIKey: PMEOVLPPMOVAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213809
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2393749
• LogD (pH = 7.4): -1.7408004
• Log P: 0.29863325
• 摩尔折射率: 93.3345 cm^3
• 极化性: 35.410255 Å^3
• 极化表面积: 70.84 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: 6
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.1
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6