N-cyclohexyl-3-({[(5-ethylfuran-2-yl)methyl]amino}methyl)-N-methylpyridin-2-amine

• ChemBase编号: 715756
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(N(C2CCCCC2)C)c(CNCc2oc(cc2)CC)cccn1
• Canonical SMILES: CCc1ccc(o1)CNCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H29N3O/c1-3-18-11-12-19(24-18)15-21-14-16-8-7-13-22-20(16)23(2)17-9-5-4-6-10-17/h7-8,11-13,17,21H,3-6,9-10,14-15H2,1-2H3
• InChIKey: MCCOWTKOAJMRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({[(5-ethylfuran-2-yl)methyl]amino}methyl)-N-methylpyridin-2-amine
• IUPAC传统名: N-cyclohexyl-3-({[(5-ethylfuran-2-yl)methyl]amino}methyl)-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-3-({[(5-ethyl-2-furyl)methyl]amino}methyl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.502089
• LogD (pH = 7.4): 4.0749393
• Log P: 4.322498
• 摩尔折射率: 99.5826 cm^3
• 极化性: 38.007633 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.14
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 6