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

• ChemBase编号: 535934
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C(c1sccc1)(NC(=O)CCN1OCCCC1)c1cc(ccc1)C
• Canonical SMILES: O=C(NC(c1cccs1)c1cccc(c1)C)CCN1CCCCO1
• InChI: InChI=1S/C19H24N2O2S/c1-15-6-4-7-16(14-15)19(17-8-5-13-24-17)20-18(22)9-11-21-10-2-3-12-23-21/h4-8,13-14,19H,2-3,9-12H2,1H3,(H,20,22)
• InChIKey: NDUVTUBUVYCPEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.109355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2752244
• LogD (pH = 7.4): 3.2757697
• Log P: 3.2757776
• 摩尔折射率: 96.8107 cm^3
• 极化性: 37.76153 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.78
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6