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

• ChemBase编号: 542940
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N(C(=O)CCNC(=O)CCN1OCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCNC(=O)CCN1CCCCO1
• InChI: InChI=1S/C17H25N3O4/c1-23-15-7-3-2-6-14(15)19-17(22)8-10-18-16(21)9-12-20-11-4-5-13-24-20/h2-3,6-7H,4-5,8-13H2,1H3,(H,18,21)(H,19,22)
• InChIKey: LTHYNLVFIAFUPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3316068
• LogD (pH = 7.4): 0.33237463
• Log P: 0.33238813
• 摩尔折射率: 91.5087 cm^3
• 极化性: 35.18497 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.69
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8