1-[4-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 560570
• 分子式: C20H27ClN2O4S
• 平均质量: 426.95738
• 单一同位素质量: 426.13800603
• SMILES: s1c(ccc1CNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC)Cl
• Canonical SMILES: COc1cc(CNCc2ccc(s2)Cl)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C20H27ClN2O4S/c1-25-19-10-15(11-22-12-17-3-5-20(21)28-17)2-4-18(19)27-14-16(24)13-23-6-8-26-9-7-23/h2-5,10,16,22,24H,6-9,11-14H2,1H3
• InChIKey: CAAQCHRDIVXRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[4-({[(5-chloro-2-thienyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8368131
• LogD (pH = 7.4): 1.9003091
• Log P: 2.7934563
• 摩尔折射率: 110.7557 cm^3
• 极化性: 43.934807 Å^3
• 极化表面积: 63.19 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: 2
• Log P: 1.99
• LOG S: -2.66
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9