1-[4-({ethyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 641348
• 分子式: C23H41N3O3
• 平均质量: 407.58994
• 单一同位素质量: 407.31479219
• SMILES: N(CC(COc1c(cc(CN(CCN2CCCC2)CC)cc1)OC)O)(C(C)C)C
• Canonical SMILES: CCN(Cc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O)CCN1CCCC1
• InChI: InChI=1S/C23H41N3O3/c1-6-25(13-14-26-11-7-8-12-26)16-20-9-10-22(23(15-20)28-5)29-18-21(27)17-24(4)19(2)3/h9-10,15,19,21,27H,6-8,11-14,16-18H2,1-5H3
• InChIKey: ADLHMTROKIJWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({ethyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[4-({ethyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-[4-({ethyl[2-(1-pyrrolidinyl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.41788
• LogD (pH = 7.4): -1.4887788
• Log P: 2.5422425
• 摩尔折射率: 120.9848 cm^3
• 极化性: 47.461857 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.36
• LOG S: -1.04
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10