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

• ChemBase编号: 753955
• 分子式: C23H36N4O3S
• 平均质量: 448.62194
• 单一同位素质量: 448.25081203
• SMILES: n1c(csc1C)CN(Cc1cc(OCC(CN2CCN(CCC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C23H36N4O3S/c1-18-24-20(17-31-18)14-26(3)13-19-6-7-22(29-4)23(12-19)30-16-21(28)15-27-9-5-8-25(2)10-11-27/h6-7,12,17,21,28H,5,8-11,13-16H2,1-4H3
• InChIKey: FPHBIIJOQDVLKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078856
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.96829
• LogD (pH = 7.4): -0.28411153
• Log P: 1.4824915
• 摩尔折射率: 126.1637 cm^3
• 极化性: 49.21679 Å^3
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.12
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9