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

• ChemBase编号: 441413
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: c1(nnc(o1)C)CN(Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C24H32N4O4/c1-18-25-26-24(32-18)16-28(3)14-20-10-11-22(30-4)23(12-20)31-17-21(29)15-27(2)13-19-8-6-5-7-9-19/h5-12,21,29H,13-17H2,1-4H3
• InChIKey: LMFZCJNTIZKKBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 12
• 里宾斯基五规则: true
• Acid pKa: 14.078851
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1339364
• LogD (pH = 7.4): 0.4059425
• Log P: 1.6142268
• 摩尔折射率: 125.4272 cm^3
• 极化性: 47.98267 Å^3
• 极化表面积: 84.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 11
• 质子受体: 8
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.98
• 极化表面积: 84.09 Å^2