2-methyl-1-{[3-(2-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 738123
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2C(C)CCCC2)noc(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: CC1CCCCN1C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-13-7-5-6-10-22(13)19(24)17-11-15(25-21-17)12-23-14(2)20-16-8-3-4-9-18(16)23/h3-4,8-9,11,13H,5-7,10,12H2,1-2H3
• InChIKey: JUJTYNKEKZXJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[3-(2-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-{[3-(2-methylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}-1,3-benzodiazole
• 别名: 2-methyl-1-({3-[(2-methyl-1-piperidinyl)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): 1.916757
• LogD (pH = 7.4): 2.544795
• Log P: 2.5660484
• 摩尔折射率: 95.2986 cm^3
• 极化性: 36.903793 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.02
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3