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

• ChemBase编号: 380873
• 分子式: C20H35N3O3S
• 平均质量: 397.5752
• 单一同位素质量: 397.239913
• SMILES: N1(CC(COc2c(ccc(c2)CNCCSC)OC)O)CCN(CCC1)C
• Canonical SMILES: CSCCNCc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC
• InChI: InChI=1S/C20H35N3O3S/c1-22-8-4-9-23(11-10-22)15-18(24)16-26-20-13-17(5-6-19(20)25-2)14-21-7-12-27-3/h5-6,13,18,21,24H,4,7-12,14-16H2,1-3H3
• InChIKey: LCJKZIBCZFHNPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078861
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.1493554
• LogD (pH = 7.4): -2.1443913
• Log P: 1.3040102
• 摩尔折射率: 114.2554 cm^3
• 极化性: 44.99124 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.16
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9