1-(diethylamino)-3-{2-methoxy-4-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase编号: 566164
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: n1c(cc(o1)CNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C(C)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCc1onc(c1)C(C)C)O)CC
• InChI: InChI=1S/C22H35N3O4/c1-6-25(7-2)14-18(26)15-28-21-9-8-17(10-22(21)27-5)12-23-13-19-11-20(16(3)4)24-29-19/h8-11,16,18,23,26H,6-7,12-15H2,1-5H3
• InChIKey: VPRZXEACHZZLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-{2-methoxy-4-[({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[4-({[(3-isopropyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[4-({[(3-isopropyl-5-isoxazolyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4096456
• LogD (pH = 7.4): 0.5908451
• Log P: 2.7020895
• 摩尔折射率: 115.4362 cm^3
• 极化性: 44.785675 Å^3
• 极化表面积: 79.99 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: 7
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.75
• 极化表面积: 79.99 Å^2
• 可自由旋转的化学键: 8