1-({3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 716536
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)noc(c1)Cn1cnc2c1cccc2
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1noc(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-3-10-22(11-4-2)12-7-13-26(22)21(27)19-14-17(28-24-19)15-25-16-23-18-8-5-6-9-20(18)25/h3-6,8-9,14,16H,1-2,7,10-13,15H2
• InChIKey: MNPNVUNUTMATEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-({3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-1,2-oxazol-5-yl}methyl)-1,3-benzodiazole
• 别名: 1-({3-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-5-isoxazolyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3226354
• LogD (pH = 7.4): 3.5995684
• Log P: 3.6051977
• 摩尔折射率: 109.2333 cm^3
• 极化性: 42.028183 Å^3
• 极化表面积: 64.16 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.2
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 7