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

• ChemBase编号: 699586
• 分子式: C24H37N3O3S
• 平均质量: 447.63388
• 单一同位素质量: 447.25556306
• SMILES: c1(c(ccs1)C)CN(Cc1cc(OCC(CN2CCN(CCC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCN(CC1)C)O)CN(Cc1sccc1C)C
• InChI: InChI=1S/C24H37N3O3S/c1-19-8-13-31-24(19)17-26(3)15-20-6-7-22(29-4)23(14-20)30-18-21(28)16-27-10-5-9-25(2)11-12-27/h6-8,13-14,21,28H,5,9-12,15-18H2,1-4H3
• InChIKey: BCWHGBMVXSMUHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1886735
• LogD (pH = 7.4): 0.20576152
• Log P: 3.0454648
• 摩尔折射率: 128.9679 cm^3
• 极化性: 50.089283 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -1.59
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9