(furan-2-ylmethyl)[(4-methyloxan-4-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 476102
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N(Cc1occc1)(CC1(CCOCC1)C)Cc1ncccc1
• Canonical SMILES: CC1(CCOCC1)CN(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C18H24N2O2/c1-18(7-11-21-12-8-18)15-20(14-17-6-4-10-22-17)13-16-5-2-3-9-19-16/h2-6,9-10H,7-8,11-15H2,1H3
• InChIKey: PJQVUPCCJGZVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[(4-methyloxan-4-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: (furan-2-ylmethyl)[(4-methyloxan-4-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: (2-furylmethyl)[(4-methyltetrahydro-2H-pyran-4-yl)methyl](pyridin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36285022
• LogD (pH = 7.4): 2.0035129
• Log P: 2.3629496
• 摩尔折射率: 86.6167 cm^3
• 极化性: 33.94644 Å^3
• 极化表面积: 38.5 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: 2.49
• LOG S: -1.21
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6