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

• ChemBase编号: 562797
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N(CC1CCCCO1)C
• InChI: InChI=1S/C22H28N2O4/c1-24(14-19-8-4-5-11-26-19)22(25)21-13-20(28-23-21)15-27-18-10-9-16-6-2-3-7-17(16)12-18/h9-10,12-13,19H,2-8,11,14-15H2,1H3
• InChIKey: FUWDLJAEUHDNQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8238487
• LogD (pH = 7.4): 3.8238487
• Log P: 3.8238487
• 摩尔折射率: 107.291 cm^3
• 极化性: 40.618153 Å^3
• 极化表面积: 64.8 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: 0
• Log P: 3.67
• LOG S: -4.89
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6