N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 578490
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C19H20N4O4/c1-12-21-22-18(26-12)10-20-19(24)17-9-16(27-23-17)11-25-15-7-6-13-4-2-3-5-14(13)8-15/h6-9H,2-5,10-11H2,1H3,(H,20,24)
• InChIKey: ABSPLYDBMICQKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.811752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6391588
• LogD (pH = 7.4): 1.6391442
• Log P: 1.6391591
• 摩尔折射率: 98.8445 cm^3
• 极化性: 36.14764 Å^3
• 极化表面积: 103.28 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: 7
• 质子供体: 1
• Log P: 1.45
• LOG S: -4.98
• 极化表面积: 103.28 Å^2
• 可自由旋转的化学键: 6