N-(adamantan-1-ylmethyl)-N-methyl-3-(2-oxooxolan-3-yl)propanamide

• ChemBase编号: 696796
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C12(CN(C(=O)CCC3C(=O)OCC3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C1OCCC1CCC(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C19H29NO3/c1-20(17(21)3-2-16-4-5-23-18(16)22)12-19-9-13-6-14(10-19)8-15(7-13)11-19/h13-16H,2-12H2,1H3
• InChIKey: SJAPJDAGEZDLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-N-methyl-3-(2-oxooxolan-3-yl)propanamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-N-methyl-3-(2-oxooxolan-3-yl)propanamide
• 别名: N-(1-adamantylmethyl)-N-methyl-3-(2-oxotetrahydrofuran-3-yl)propanamide

理论计算性质

JChem

• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3277318
• LogD (pH = 7.4): 2.3277323
• Log P: 2.3277323
• 摩尔折射率: 87.5501 cm^3
• 极化性: 34.790012 Å^3

Provided by Chembridge

• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.19