1-{4-[(diethylamino)methyl]-2-methoxyphenoxy}-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 675015
• 分子式: C19H32N2O3S
• 平均质量: 368.53398
• 单一同位素质量: 368.21336389
• SMILES: N1(CC(COc2c(cc(CN(CC)CC)cc2)OC)O)CCSCC1
• Canonical SMILES: CCN(Cc1ccc(c(c1)OC)OCC(CN1CCSCC1)O)CC
• InChI: InChI=1S/C19H32N2O3S/c1-4-20(5-2)13-16-6-7-18(19(12-16)23-3)24-15-17(22)14-21-8-10-25-11-9-21/h6-7,12,17,22H,4-5,8-11,13-15H2,1-3H3
• InChIKey: MTURCCUGUOCEDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.5

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.078804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.40927
• LogD (pH = 7.4): -0.1723907
• Log P: 2.0623844
• 摩尔折射率: 106.366 cm^3
• 极化性: 41.62377 Å^3
• 极化表面积: 45.17 Å^2