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

• ChemBase编号: 766936
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: n1nc2c(n1CCCNC(=O)c1noc(c1)COc1cc3c(cc1)CCCC3)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C24H25N5O3/c30-24(25-12-5-13-29-23-9-4-3-8-21(23)26-28-29)22-15-20(32-27-22)16-31-19-11-10-17-6-1-2-7-18(17)14-19/h3-4,8-11,14-15H,1-2,5-7,12-13,16H2,(H,25,30)
• InChIKey: QNYLRCOUNNBXLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.050404
• LogD (pH = 7.4): 4.0504017
• Log P: 4.050408
• 摩尔折射率: 131.7091 cm^3
• 极化性: 46.304253 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.97
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8