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

• ChemBase编号: 456451
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(onc(c1)C)CN(Cc1cc(c(OCC(CN(C2CCCCC2)C)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C24H37N3O4/c1-18-12-22(31-25-18)16-26(2)14-19-10-11-23(24(13-19)29-4)30-17-21(28)15-27(3)20-8-6-5-7-9-20/h10-13,20-21,28H,5-9,14-17H2,1-4H3
• InChIKey: CAVYOSBUPGKWCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.244624
• LogD (pH = 7.4): 0.36465946
• Log P: 2.92727
• 摩尔折射率: 123.0465 cm^3
• 极化性: 47.740498 Å^3
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.96
• LOG S: -2.62
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 10