N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 487534
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H31N3O3/c1-16-8-9-19(12-17(16)2)28-15-20-13-21(25-29-20)23(27)24-14-18-6-5-11-26-10-4-3-7-22(18)26/h8-9,12-13,18,22H,3-7,10-11,14-15H2,1-2H3,(H,24,27)/t18-,22+/m0/s1
• InChIKey: YGSKOKTTZOOMHZ-PGRDOPGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-dimethylphenoxy)methyl]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.177076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42339495
• LogD (pH = 7.4): 1.8480496
• Log P: 3.7507005
• 摩尔折射率: 114.1213 cm^3
• 极化性: 43.27864 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 3.7
• LOG S: -4.85
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6