2-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 475484
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(=O)n(C2=CCN(CC(=O)N(CC=C)CC=C)CC2)c2c([nH]1)cccc2
• Canonical SMILES: C=CCN(C(=O)CN1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)CC=C
• InChI: InChI=1S/C20H24N4O2/c1-3-11-23(12-4-2)19(25)15-22-13-9-16(10-14-22)24-18-8-6-5-7-17(18)21-20(24)26/h3-9H,1-2,10-15H2,(H,21,26)
• InChIKey: DVWLANJEKKDFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[4-(2-oxo-3H-1,3-benzodiazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.716331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0380975
• LogD (pH = 7.4): 1.6756269
• Log P: 1.6945522
• 摩尔折射率: 105.9704 cm^3
• 极化性: 38.97919 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.8
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 7