N-methyl-5-[(quinolin-8-yloxy)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 658976
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C23H23N5O3/c1-28(13-20-17-8-2-3-9-18(17)25-26-20)23(29)19-12-16(31-27-19)14-30-21-10-4-6-15-7-5-11-24-22(15)21/h4-7,10-12H,2-3,8-9,13-14H2,1H3,(H,25,26)
• InChIKey: KHEHJVGBYDFIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(quinolin-8-yloxy)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(quinolin-8-yloxy)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-[(8-quinolinyloxy)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9915247
• LogD (pH = 7.4): 2.9925554
• Log P: 2.9925685
• 摩尔折射率: 116.1659 cm^3
• 极化性: 44.445335 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.67
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6