methyl[(5-methylfuran-2-yl)methyl][(3-phenyloxolan-3-yl)methyl]amine

• ChemBase编号: 420496
• 分子式: C18H23NO2
• 平均质量: 285.38072
• 单一同位素质量: 285.17287898
• SMILES: C1(CN(Cc2oc(cc2)C)C)(c2ccccc2)COCC1
• Canonical SMILES: CN(CC1(CCOC1)c1ccccc1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H23NO2/c1-15-8-9-17(21-15)12-19(2)13-18(10-11-20-14-18)16-6-4-3-5-7-16/h3-9H,10-14H2,1-2H3
• InChIKey: IHGVNZMNPNCZGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylfuran-2-yl)methyl][(3-phenyloxolan-3-yl)methyl]amine
• IUPAC传统名: methyl[(5-methylfuran-2-yl)methyl][(3-phenyloxolan-3-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-2-furyl)-N-[(3-phenyltetrahydrofuran-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.30684203
• LogD (pH = 7.4): 1.3450432
• Log P: 2.819381
• 摩尔折射率: 85.1729 cm^3
• 极化性: 32.855755 Å^3
• 极化表面积: 25.61 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: 0
• Log P: 3.41
• LOG S: -3.19
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 5