4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine

• ChemBase编号: 562379
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: c1(n(c(nc1)C)C)CN1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)Cc1cnc(n1C)C)C
• InChI: InChI=1S/C16H29N3O/c1-13(2)6-5-7-16-12-19(8-9-20-16)11-15-10-17-14(3)18(15)4/h10,13,16H,5-9,11-12H2,1-4H3
• InChIKey: YSXSFRYHCNVXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-[(2,3-dimethylimidazol-4-yl)methyl]-2-(4-methylpentyl)morpholine
• 别名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(4-methylpentyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7413774
• LogD (pH = 7.4): 2.2200792
• Log P: 2.4042366
• 摩尔折射率: 83.1393 cm^3
• 极化性: 32.412403 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.57
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5