1-[2-methoxy-4-({[5-(morpholin-4-yl)pentyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 366336
• 分子式: C24H43N3O4
• 平均质量: 437.61592
• 单一同位素质量: 437.32535687
• SMILES: N(CC(COc1c(cc(cc1)CNCCCCCN1CCOCC1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCCCCN2CCOCC2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C24H43N3O4/c1-20(2)26(3)18-22(28)19-31-23-9-8-21(16-24(23)29-4)17-25-10-6-5-7-11-27-12-14-30-15-13-27/h8-9,16,20,22,25,28H,5-7,10-15,17-19H2,1-4H3
• InChIKey: IVTWDIDASXNVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[5-(morpholin-4-yl)pentyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[5-(morpholin-4-yl)pentyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[5-(4-morpholinyl)pentyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079124
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.5110846
• LogD (pH = 7.4): -2.3962562
• Log P: 2.1999798
• 摩尔折射率: 126.586 cm^3
• 极化性: 49.98948 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.34
• LOG S: -1.34
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 13