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

• ChemBase编号: 609717
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H26N4O2/c1-21-16-8-3-2-7-15(16)20-17(21)9-6-11-19-18(23)10-13-22-12-4-5-14-24-22/h2-3,7-8H,4-6,9-14H2,1H3,(H,19,23)
• InChIKey: AYUKVRLAXSOZTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.902802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9890249
• LogD (pH = 7.4): 1.1710618
• Log P: 1.1740092
• 摩尔折射率: 93.1854 cm^3
• 极化性: 37.51939 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: 1.86
• LOG S: -3.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7