N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 622415
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O5/c1-27-17-7-4-8-18(12-17)28-15-19-13-20(23-29-19)21(26)22-9-5-11-24-10-3-2-6-16(24)14-25/h4,7-8,12-13,16,25H,2-3,5-6,9-11,14-15H2,1H3,(H,22,26)
• InChIKey: SHQYHFQWGAGWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: N-{3-[2-(hydroxymethyl)-1-piperidinyl]propyl}-5-[(3-methoxyphenoxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7163558
• LogD (pH = 7.4): -0.07526318
• Log P: 1.4257251
• 摩尔折射率: 109.5086 cm^3
• 极化性: 41.81557 Å^3
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.3
• 极化表面积: 97.06 Å^2
• 可自由旋转的化学键: 9