({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(furan-2-yl)ethyl]methylamine

• ChemBase编号: 329099
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(CN(C(c2occc2)C)C)c(c(OC)ccc1)OCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN(C(c1ccco1)C)C
• InChI: InChI=1S/C19H28N2O3/c1-15(17-10-7-12-23-17)21(4)14-16-8-6-9-18(22-5)19(16)24-13-11-20(2)3/h6-10,12,15H,11,13-14H2,1-5H3
• InChIKey: RGTWBGLEYWNZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(furan-2-yl)ethyl]methylamine
• IUPAC传统名: ({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)[1-(furan-2-yl)ethyl]methylamine
• 别名: N-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}-1-(2-furyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1151104
• LogD (pH = 7.4): 1.1950339
• Log P: 2.8192394
• 摩尔折射率: 96.9685 cm^3
• 极化性: 37.761295 Å^3
• 极化表面积: 38.08 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: 2.99
• LOG S: -3.17
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 9