1-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 681936
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2noc(c2)CCC)CCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-3-7-13-12-15(21-25-13)19(24)23-11-6-10-17(23)18-20-14-8-4-5-9-16(14)22(18)2/h4-5,8-9,12,17H,3,6-7,10-11H2,1-2H3
• InChIKey: YQPAQUYAHDNNJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzodiazole
• 别名: 1-methyl-2-{1-[(5-propyl-3-isoxazolyl)carbonyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0337954
• LogD (pH = 7.4): 3.1125038
• Log P: 3.1136138
• 摩尔折射率: 95.3076 cm^3
• 极化性: 36.903915 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.03
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4