1-(diethylamino)-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propan-2-ol

• ChemBase编号: 706370
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: N1(Cc2cc(c(OCC(CN(CC)CC)O)cc2)OC)CCOCC1
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCOCC1)O)CC
• InChI: InChI=1S/C19H32N2O4/c1-4-20(5-2)14-17(22)15-25-18-7-6-16(12-19(18)23-3)13-21-8-10-24-11-9-21/h6-7,12,17,22H,4-5,8-11,13-15H2,1-3H3
• InChIKey: UZYWFHAEFYSJNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6224732
• LogD (pH = 7.4): -0.3975173
• Log P: 1.4827251
• 摩尔折射率: 100.0804 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -0.32
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6