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

• ChemBase编号: 506390
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c(CNCc2cc3c(OCC3)cc2)cccn1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNCc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C17H21N3O/c1-20(2)17-15(4-3-8-19-17)12-18-11-13-5-6-16-14(10-13)7-9-21-16/h3-6,8,10,18H,7,9,11-12H2,1-2H3
• InChIKey: UYCDDMMNAFLCAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13609445
• LogD (pH = 7.4): 1.6174308
• Log P: 2.6231139
• 摩尔折射率: 86.2766 cm^3
• 极化性: 32.610218 Å^3
• 极化表面积: 37.39 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: 1
• Log P: 1.94
• LOG S: -3.18
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 4