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

• ChemBase编号: 768779
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CN1CCOCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCOCC1
• InChI: InChI=1S/C19H32N2O4/c1-15(2)20(3)13-17(22)14-25-19-11-16(5-6-18(19)23-4)12-21-7-9-24-10-8-21/h5-6,11,15,17,22H,7-10,12-14H2,1-4H3
• InChIKey: FMKYTYMKFACZOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5656896
• LogD (pH = 7.4): -0.3456166
• Log P: 1.5424922
• 摩尔折射率: 99.7506 cm^3
• 极化性: 39.254353 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -0.54
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7