[7-(3,4,5-trimethoxyphenyl)-1H,2H-naphtho[2,1-b]furan-2-yl]methanamine

• ChemBase编号: 393296
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12c(OC(C2)CN)ccc2c1ccc(c1cc(c(c(c1)OC)OC)OC)c2
• Canonical SMILES: NCC1Oc2c(C1)c1ccc(cc1cc2)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H23NO4/c1-24-20-9-15(10-21(25-2)22(20)26-3)13-4-6-17-14(8-13)5-7-19-18(17)11-16(12-23)27-19/h4-10,16H,11-12,23H2,1-3H3
• InChIKey: MFWQLTRUKIZLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(3,4,5-trimethoxyphenyl)-1H,2H-naphtho[2,1-b]furan-2-yl]methanamine
• IUPAC传统名: [7-(3,4,5-trimethoxyphenyl)-1H,2H-naphtho[2,1-b]furan-2-yl]methanamine
• 别名: 1-[7-(3,4,5-trimethoxyphenyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31644318
• LogD (pH = 7.4): 1.4017702
• Log P: 3.2819347
• 摩尔折射率: 104.4268 cm^3
• 极化性: 43.303314 Å^3
• 极化表面积: 62.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.5
• 极化表面积: 62.94 Å^2
• 可自由旋转的化学键: 5