N-(butan-2-yl)-3-(1,2-oxazinan-2-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 775007
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N(C(=O)CCN1OCCCC1)(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCN1CCCCO1)Cc1ccncc1)C
• InChI: InChI=1S/C17H27N3O2/c1-3-15(2)20(14-16-6-9-18-10-7-16)17(21)8-12-19-11-4-5-13-22-19/h6-7,9-10,15H,3-5,8,11-14H2,1-2H3
• InChIKey: CURRFRGCKVHRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-(1,2-oxazinan-2-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)propanamide
• 别名: N-(sec-butyl)-3-(1,2-oxazinan-2-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2570277
• LogD (pH = 7.4): 1.3655175
• Log P: 1.3671436
• 摩尔折射率: 87.028 cm^3
• 极化性: 34.221546 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7