N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 864056
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)CCN1OCCCC1
• Canonical SMILES: CCn1c(CCNC(=O)CCN2CCCCO2)nc2c1cccc2
• InChI: InChI=1S/C18H26N4O2/c1-2-22-16-8-4-3-7-15(16)20-17(22)9-11-19-18(23)10-13-21-12-5-6-14-24-21/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,19,23)
• InChIKey: NINCCBHTRAKDPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.884804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0742872
• LogD (pH = 7.4): 1.2395419
• Log P: 1.2421559
• 摩尔折射率: 93.179 cm^3
• 极化性: 37.519184 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7