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

• ChemBase编号: 760456
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCCc2c3c(ccc2)cccc3)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCCc1cccc2c1cccc2
• InChI: InChI=1S/C27H34N2O4/c1-31-26-11-5-9-23(27(26)33-20-24(30)19-29-14-16-32-17-15-29)18-28-13-12-22-8-4-7-21-6-2-3-10-25(21)22/h2-11,24,28,30H,12-20H2,1H3
• InChIKey: DDPSTVFKNGYPEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.77330667
• LogD (pH = 7.4): 1.5174639
• Log P: 3.3886724
• 摩尔折射率: 131.1063 cm^3
• 极化性: 52.619495 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.7
• LOG S: -1.84
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10