N-(cyclopropylmethyl)-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 379082
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C1(ON=C(C1)Cc1c2c(ccc1)cccc2)C(=O)NCC1CC1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)NCC1CC1
• InChI: InChI=1S/C19H20N2O2/c22-19(20-12-13-8-9-13)18-11-16(21-23-18)10-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,13,18H,8-12H2,(H,20,22)
• InChIKey: FPASLVLYRBNEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(cyclopropylmethyl)-3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.08226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1300373
• LogD (pH = 7.4): 3.1429617
• Log P: 3.1431289
• 摩尔折射率: 88.302 cm^3
• 极化性: 35.589043 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.9
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5