methyl({[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl})(oxan-4-ylmethyl)amine

• ChemBase编号: 460759
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN(CC1CCOCC1)C
• Canonical SMILES: CN(Cc1ccc(o1)c1nc2c(n1C)cccc2)CC1CCOCC1
• InChI: InChI=1S/C20H25N3O2/c1-22(13-15-9-11-24-12-10-15)14-16-7-8-19(25-16)20-21-17-5-3-4-6-18(17)23(20)2/h3-8,15H,9-14H2,1-2H3
• InChIKey: SWQPLRNCXBRLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl})(oxan-4-ylmethyl)amine
• IUPAC传统名: methyl({[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl})(oxan-4-ylmethyl)amine
• 别名: N-methyl-1-[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5042789
• LogD (pH = 7.4): 0.88135463
• Log P: 2.8513818
• 摩尔折射率: 109.0714 cm^3
• 极化性: 39.798695 Å^3
• 极化表面积: 43.43 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.12
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 5