N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 761965
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)noc(c1)COc1cc2c(cc1)CCCC2
• Canonical SMILES: CC(N(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)Cc1nccn1C)C
• InChI: InChI=1S/C23H28N4O3/c1-16(2)27(14-22-24-10-11-26(22)3)23(28)21-13-20(30-25-21)15-29-19-9-8-17-6-4-5-7-18(17)12-19/h8-13,16H,4-7,14-15H2,1-3H3
• InChIKey: FLVZCPVOSYJLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0884914
• LogD (pH = 7.4): 3.61927
• Log P: 3.6369197
• 摩尔折射率: 115.3938 cm^3
• 极化性: 43.292328 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.96
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6