(furan-2-ylmethyl)({[3-(3-methoxyphenyl)oxolan-3-yl]methyl})(prop-2-en-1-yl)amine

• ChemBase编号: 356467
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C1(c2cc(OC)ccc2)(CN(Cc2occc2)CC=C)COCC1
• Canonical SMILES: C=CCN(CC1(COCC1)c1cccc(c1)OC)Cc1ccco1
• InChI: InChI=1S/C20H25NO3/c1-3-10-21(14-19-8-5-11-24-19)15-20(9-12-23-16-20)17-6-4-7-18(13-17)22-2/h3-8,11,13H,1,9-10,12,14-16H2,2H3
• InChIKey: BCCREUVUKPLPCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[3-(3-methoxyphenyl)oxolan-3-yl]methyl})(prop-2-en-1-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[3-(3-methoxyphenyl)oxolan-3-yl]methyl})prop-2-en-1-ylamine
• 别名: N-(2-furylmethyl)-N-{[3-(3-methoxyphenyl)tetrahydrofuran-3-yl]methyl}prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.406653
• LogD (pH = 7.4): 2.172255
• Log P: 3.1933982
• 摩尔折射率: 95.6491 cm^3
• 极化性: 37.044476 Å^3
• 极化表面积: 34.84 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.81
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 8