(furan-2-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 381323
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN(Cc1ccco1)CCN1CCOCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-3-6-23-15-18(17(2)20-23)14-22(16-19-5-4-11-25-19)8-7-21-9-12-24-13-10-21/h3-5,11,15H,1,6-10,12-14,16H2,2H3
• InChIKey: VJFBSEOCCHZGMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: (furan-2-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})[2-(morpholin-4-yl)ethyl]amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-(2-furylmethyl)-2-morpholin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2151461
• LogD (pH = 7.4): 1.4293389
• Log P: 1.7899865
• 摩尔折射率: 111.3554 cm^3
• 极化性: 38.380253 Å^3
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.77
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 9