N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 352923
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(cc(no1)c1ccccc1)C(=O)NCC1OC2(CCN(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O3/c30-25(24-17-23(28-32-24)21-9-5-2-6-10-21)27-18-22-11-12-26(31-22)13-15-29(16-14-26)19-20-7-3-1-4-8-20/h1-10,17,22H,11-16,18-19H2,(H,27,30)
• InChIKey: BOESLLVSSYMUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-phenyl-1,2-oxazole-5-carboxamide
• 别名: N-[(8-benzyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-3-phenyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.747906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.446117
• LogD (pH = 7.4): 2.1566393
• Log P: 3.4588213
• 摩尔折射率: 124.3248 cm^3
• 极化性: 48.88286 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6