(1H-indol-4-ylmethyl)({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 659708
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c12c([nH]cc1)cccc2CNCc1cc(c(cc1)OCCN1CCCC1)OC
• Canonical SMILES: COc1cc(CNCc2cccc3c2cc[nH]3)ccc1OCCN1CCCC1
• InChI: InChI=1S/C23H29N3O2/c1-27-23-15-18(7-8-22(23)28-14-13-26-11-2-3-12-26)16-24-17-19-5-4-6-21-20(19)9-10-25-21/h4-10,15,24-25H,2-3,11-14,16-17H2,1H3
• InChIKey: QOCVLKJTHBNDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-4-ylmethyl)({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: (1H-indol-4-ylmethyl)({3-methoxy-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methyl)amine
• 别名: (1H-indol-4-ylmethyl)[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)benzyl]amine

理论计算性质

JChem

• Acid pKa: 16.341257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5749817
• LogD (pH = 7.4): 0.53405607
• Log P: 3.4639292
• 摩尔折射率: 113.4916 cm^3
• 极化性: 45.42774 Å^3
• 极化表面积: 49.52 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.6
• 极化表面积: 49.52 Å^2
• 可自由旋转的化学键: 9