methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 740770
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1c(cco1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1nocc1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C17H25N3O2/c1-14-3-4-17(22-14)13-20-8-5-15(6-9-20)11-19(2)12-16-7-10-21-18-16/h3-4,7,10,15H,5-6,8-9,11-13H2,1-2H3
• InChIKey: KZTIRIXHHMNTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: (3-isoxazolylmethyl)methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5445898
• LogD (pH = 7.4): -0.09563666
• Log P: 1.8323479
• 摩尔折射率: 87.9428 cm^3
• 极化性: 33.427044 Å^3
• 极化表面积: 45.65 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: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -1.23
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 6