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

• ChemBase编号: 392694
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C16H26N4O3/c1-16(3-4-19(2)12-16)11-17-15(21)14-9-13(23-18-14)10-20-5-7-22-8-6-20/h9H,3-8,10-12H2,1-2H3,(H,17,21)
• InChIKey: MWLHCTZQWULJDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.209954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2039397
• LogD (pH = 7.4): -1.3437933
• Log P: 0.01760186
• 摩尔折射率: 88.51 cm^3
• 极化性: 33.57621 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.71
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5