1-(2-methoxy-4-{[(prop-2-en-1-yl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 505408
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(CC(COc2c(cc(cc2)CNCC=C)OC)O)CCSCC1
• Canonical SMILES: C=CCNCc1ccc(c(c1)OC)OCC(CN1CCSCC1)O
• InChI: InChI=1S/C18H28N2O3S/c1-3-6-19-12-15-4-5-17(18(11-15)22-2)23-14-16(21)13-20-7-9-24-10-8-20/h3-5,11,16,19,21H,1,6-10,12-14H2,2H3
• InChIKey: ABNQESJVJKXMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[(prop-2-en-1-yl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-{2-methoxy-4-[(prop-2-en-1-ylamino)methyl]phenoxy}-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-{4-[(allylamino)methyl]-2-methoxyphenoxy}-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.498795
• LogD (pH = 7.4): -0.2480265
• Log P: 1.6969703
• 摩尔折射率: 100.7368 cm^3
• 极化性: 39.540794 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -1.89
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9