N-cyclohexyl-3-{[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 674089
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(N(C2CCCCC2)C)c(CNCc2cc3c(OCC3)cc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNCc1ccc2c(c1)CCO2)C1CCCCC1
• InChI: InChI=1S/C22H29N3O/c1-25(20-7-3-2-4-8-20)22-19(6-5-12-24-22)16-23-15-17-9-10-21-18(14-17)11-13-26-21/h5-6,9-10,12,14,20,23H,2-4,7-8,11,13,15-16H2,1H3
• InChIKey: ORUBWEXZYKUFIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: N-cyclohexyl-3-{[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-3-{[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]methyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6718096
• LogD (pH = 7.4): 3.4194024
• Log P: 4.4223843
• 摩尔折射率: 107.2908 cm^3
• 极化性: 41.09945 Å^3
• 极化表面积: 37.39 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: 1
• Log P: 3.97
• LOG S: -4.16
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 6