N-(2-{[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]amino}ethyl)acetamide

• ChemBase编号: 655046
• 分子式: C19H33N3O4
• 平均质量: 367.48302
• 单一同位素质量: 367.24710655
• SMILES: N(CC(COc1c(cc(cc1)CNCCNC(=O)C)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCNC(=O)C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C19H33N3O4/c1-14(2)22(4)12-17(24)13-26-18-7-6-16(10-19(18)25-5)11-20-8-9-21-15(3)23/h6-7,10,14,17,20,24H,8-9,11-13H2,1-5H3,(H,21,23)
• InChIKey: DBLAHXGESDMTGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(4-{2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy}-3-methoxyphenyl)methyl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxyphenyl)methyl]amino}ethyl)acetamide
• 别名: N-{2-[(4-{2-hydroxy-3-[isopropyl(methyl)amino]propoxy}-3-methoxybenzyl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.057557
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.8435383
• LogD (pH = 7.4): -2.797404
• Log P: 0.39980748
• 摩尔折射率: 102.775 cm^3
• 极化性: 40.50269 Å^3
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.65
• LOG S: -0.71
• 极化表面积: 83.06 Å^2
• 可自由旋转的化学键: 10