(furan-2-ylmethyl)(1H-imidazol-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 512196
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1c([nH]cc1)CN(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCN(Cc1[nH]ccn1)Cc1ccco1
• InChI: InChI=1S/C15H22N4O2/c1-2-14(21-9-1)12-19(13-15-16-3-4-17-15)6-5-18-7-10-20-11-8-18/h1-4,9H,5-8,10-13H2,(H,16,17)
• InChIKey: RVJSHYVGBQSVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(1H-imidazol-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: (furan-2-ylmethyl)(1H-imidazol-2-ylmethyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: (2-furylmethyl)(1H-imidazol-2-ylmethyl)(2-morpholin-4-ylethyl)amine

理论计算性质

JChem

• Acid pKa: 12.618149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1844652
• LogD (pH = 7.4): 0.34895337
• Log P: 0.45420283
• 摩尔折射率: 80.9796 cm^3
• 极化性: 31.350445 Å^3
• 极化表面积: 57.53 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.21
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 7