N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 512428
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(noc(c1)CCC)C(=O)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CC1CCN(C1)CCOC)C
• InChI: InChI=1S/C16H27N3O3/c1-4-5-14-10-15(17-22-14)16(20)18(2)11-13-6-7-19(12-13)8-9-21-3/h10,13H,4-9,11-12H2,1-3H3
• InChIKey: LQLKRSXOAHBWEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-N-methyl-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8736296
• LogD (pH = 7.4): -0.20511295
• Log P: 1.2257057
• 摩尔折射率: 86.8873 cm^3
• 极化性: 32.69248 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.77
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8