1-[2-methoxy-6-({[(3-methyloxetan-3-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 828254
• 分子式: C20H32N2O5
• 平均质量: 380.47848
• 单一同位素质量: 380.23112213
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCC2(COC2)C)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCC1(C)COC1
• InChI: InChI=1S/C20H32N2O5/c1-20(14-26-15-20)13-21-10-16-4-3-5-18(24-2)19(16)27-12-17(23)11-22-6-8-25-9-7-22/h3-5,17,21,23H,6-15H2,1-2H3
• InChIKey: WNGRIQAJGCLQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-6-({[(3-methyloxetan-3-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-6-({[(3-methyloxetan-3-yl)methyl]amino}methyl)phenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-6-({[(3-methyl-3-oxetanyl)methyl]amino}methyl)phenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078603
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4669685
• LogD (pH = 7.4): -0.9976906
• Log P: 0.6085265
• 摩尔折射率: 103.4701 cm^3
• 极化性: 41.07242 Å^3
• 极化表面积: 72.42 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: 7
• 质子供体: 2
• Log P: 0.08
• LOG S: -0.38
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 9