N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 457363
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C26H29N3O4/c30-26(29(17-23-9-5-13-31-23)16-21-8-3-4-12-27-21)25-15-24(33-28-25)18-32-22-11-10-19-6-1-2-7-20(19)14-22/h3-4,8,10-12,14-15,23H,1-2,5-7,9,13,16-18H2
• InChIKey: PUUAWLZFKDJNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9498818
• LogD (pH = 7.4): 3.9673254
• Log P: 3.9675527
• 摩尔折射率: 124.6235 cm^3
• 极化性: 47.46277 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 3.79
• LOG S: -5.79
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8