1-{2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 852952
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: c1(CN2CCN(CCC2)CC)c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: CCN1CCCN(CC1)Cc1ccccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H35N3O2S/c1-2-22-8-5-9-23(11-10-22)16-19-6-3-4-7-21(19)26-18-20(25)17-24-12-14-27-15-13-24/h3-4,6-7,20,25H,2,5,8-18H2,1H3
• InChIKey: XCKZTTMFKSVJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-{2-[(4-ethyl-1,4-diazepan-1-yl)methyl]phenoxy}-3-thiomorpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9491217
• LogD (pH = 7.4): -0.7275399
• Log P: 1.770327
• 摩尔折射率: 116.0697 cm^3
• 极化性: 45.436096 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.12
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8