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

• ChemBase编号: 759793
• 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(C(C)C)C)O)cc1)OC)C(C)C
• Canonical SMILES: COc1cc(CNCc2onc(c2)C(C)C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H35N3O4/c1-15(2)20-10-19(29-24-20)12-23-11-17-7-8-21(22(9-17)27-6)28-14-18(26)13-25(5)16(3)4/h7-10,15-16,18,23,26H,11-14H2,1-6H3
• InChIKey: CXKCRSYXFAKIBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3527737
• LogD (pH = 7.4): 0.6427523
• Log P: 2.7618566
• 摩尔折射率: 115.1064 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: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 79.99 Å^2
• 可自由旋转的化学键: 9