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

• ChemBase编号: 526829
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C25H26N4O3/c30-25(26-12-5-13-29-24-9-4-3-8-20(24)16-27-29)23-15-22(32-28-23)17-31-21-11-10-18-6-1-2-7-19(18)14-21/h3-4,8-11,14-16H,1-2,5-7,12-13,17H2,(H,26,30)
• InChIKey: PCJAZXQYNXFCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indazol-1-yl)propyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(indazol-1-yl)propyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[3-(1H-indazol-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.04542
• LogD (pH = 7.4): 4.045427
• Log P: 4.0454335
• 摩尔折射率: 133.7241 cm^3
• 极化性: 47.16943 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 4.91
• LOG S: -7.46
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8