3-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 522002
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c(nccc1)NC)CN(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: CNc1ncccc1CN(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C18H26N4O2/c1-19-18-16(4-2-6-20-18)14-22(15-17-5-3-11-24-17)8-7-21-9-12-23-13-10-21/h2-6,11H,7-10,12-15H2,1H3,(H,19,20)
• InChIKey: YNWKEKSIZCBQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{[(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amino]methyl}-N-methylpyridin-2-amine
• 别名: 3-{[(2-furylmethyl)(2-morpholin-4-ylethyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68095756
• LogD (pH = 7.4): 1.0442082
• Log P: 1.3490696
• 摩尔折射率: 97.0482 cm^3
• 极化性: 36.61153 Å^3
• 极化表面积: 53.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.55
• 极化表面积: 53.77 Å^2
• 可自由旋转的化学键: 8