N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 337915
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N(C(c1ccc(cc1)C)c1ccncc1)C(=O)CCN1OCCCC1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)CCN1CCCCO1
• InChI: InChI=1S/C20H25N3O2/c1-16-4-6-17(7-5-16)20(18-8-11-21-12-9-18)22-19(24)10-14-23-13-2-3-15-25-23/h4-9,11-12,20H,2-3,10,13-15H2,1H3,(H,22,24)
• InChIKey: KHTKWTQIMNMLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.289254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.038307
• LogD (pH = 7.4): 2.1436527
• Log P: 2.1452236
• 摩尔折射率: 97.7639 cm^3
• 极化性: 38.211716 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.46
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6