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

• ChemBase编号: 831413
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)CC1CCCO1
• InChI: InChI=1S/C23H30N2O4/c1-2-11-25(15-20-8-5-12-27-20)23(26)22-14-21(29-24-22)16-28-19-10-9-17-6-3-4-7-18(17)13-19/h9-10,13-14,20H,2-8,11-12,15-16H2,1H3
• InChIKey: MQWVBKJTXZYEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-propyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-propyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-propyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2586107
• LogD (pH = 7.4): 4.2586107
• Log P: 4.2586107
• 摩尔折射率: 111.9626 cm^3
• 极化性: 42.454956 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.37
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6