[(2,2-dimethyloxan-4-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 475934
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: n1(c(ncc1)CCCN(CC1CC(OCC1)(C)C)C)C
• Canonical SMILES: CN(CC1CCOC(C1)(C)C)CCCc1nccn1C
• InChI: InChI=1S/C16H29N3O/c1-16(2)12-14(7-11-20-16)13-18(3)9-5-6-15-17-8-10-19(15)4/h8,10,14H,5-7,9,11-13H2,1-4H3
• InChIKey: KFLPULWEWFMPDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.651171
• LogD (pH = 7.4): -1.2043978
• Log P: 1.7376275
• 摩尔折射率: 83.5841 cm^3
• 极化性: 32.415268 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.69
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6