5-(3-acetylphenoxymethyl)-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 606418
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N(CC1CC1)CC1OCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C22H26N2O5/c1-15(25)17-4-2-5-18(10-17)28-14-20-11-21(23-29-20)22(26)24(12-16-7-8-16)13-19-6-3-9-27-19/h2,4-5,10-11,16,19H,3,6-9,12-14H2,1H3
• InChIKey: HKJONOGBSHDLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-(cyclopropylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2652507
• LogD (pH = 7.4): 2.2652507
• Log P: 2.2652507
• 摩尔折射率: 107.5526 cm^3
• 极化性: 40.854733 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.59
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 9