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

• ChemBase编号: 490722
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: n1c(cc(o1)CNCc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC)C(C)C
• Canonical SMILES: COc1cc(CNCc2onc(c2)C(C)C)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C25H39N3O4/c1-18(2)23-13-22(32-27-23)15-26-14-19-10-11-24(25(12-19)30-4)31-17-21(29)16-28(3)20-8-6-5-7-9-20/h10-13,18,20-21,26,29H,5-9,14-17H2,1-4H3
• InChIKey: LBFMBKMHPDPJII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4467016
• LogD (pH = 7.4): 1.1943145
• Log P: 3.787744
• 摩尔折射率: 126.9532 cm^3
• 极化性: 49.580444 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: 2.81
• LOG S: -3.95
• 极化表面积: 79.99 Å^2
• 可自由旋转的化学键: 10