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

• ChemBase编号: 667601
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1c(c[nH]c1)CN(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCN(Cc1nc[nH]c1)Cc1ccco1
• InChI: InChI=1S/C15H22N4O2/c1-2-15(21-7-1)12-19(11-14-10-16-13-17-14)4-3-18-5-8-20-9-6-18/h1-2,7,10,13H,3-6,8-9,11-12H2,(H,16,17)
• InChIKey: NHUAZNVXSJURTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.294596
• LogD (pH = 7.4): 0.30505237
• Log P: 0.4625083
• 摩尔折射率: 81.1304 cm^3
• 极化性: 31.34966 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