N-{2-methyl-4-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}pentanamide

• ChemBase编号: 499800
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N(c1c(cc(NC(=O)CCN2OCCCC2)cc1)C)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)CCN1CCCCO1
• InChI: InChI=1S/C19H29N3O3/c1-3-4-7-18(23)21-17-9-8-16(14-15(17)2)20-19(24)10-12-22-11-5-6-13-25-22/h8-9,14H,3-7,10-13H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: DKOQJXMRKRSRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-4-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}pentanamide
• IUPAC传统名: N-{2-methyl-4-[3-(1,2-oxazinan-2-yl)propanamido]phenyl}pentanamide
• 别名: N-(2-methyl-4-{[3-(1,2-oxazinan-2-yl)propanoyl]amino}phenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 14.0829525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6985338
• LogD (pH = 7.4): 2.6991272
• Log P: 2.6991348
• 摩尔折射率: 101.2757 cm^3
• 极化性: 38.076675 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8