N-{2-[(2-ethylphenyl)carbamoyl]ethyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 319825
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N(C(=O)CCNC(=O)CCN1OCCCC1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H27N3O3/c1-2-15-7-3-4-8-16(15)20-18(23)9-11-19-17(22)10-13-21-12-5-6-14-24-21/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,19,22)(H,20,23)
• InChIKey: DSWKUQOLSDMZRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-ethylphenyl)carbamoyl]ethyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{2-[(2-ethylphenyl)carbamoyl]ethyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{3-[(2-ethylphenyl)amino]-3-oxopropyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.217741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4472681
• LogD (pH = 7.4): 1.4480395
• Log P: 1.4480494
• 摩尔折射率: 94.6877 cm^3
• 极化性: 36.25013 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: 1.9
• LOG S: -3.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8