2-methyl-4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 559247
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)c2nc([nH]c2ccc1)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1cccc2c1nc([nH]2)C)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)6-4-7-15-12-22(10-11-24-15)19(23)16-8-5-9-17-18(16)21-14(3)20-17/h5,8-9,13,15H,4,6-7,10-12H2,1-3H3,(H,20,21)
• InChIKey: RFXCGXIDCOSCFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-4-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-4-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.505971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.827729
• LogD (pH = 7.4): 3.0187151
• Log P: 3.0218832
• 摩尔折射率: 94.6499 cm^3
• 极化性: 37.626953 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.49
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5