[4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)morpholin-3-yl]methanol

• ChemBase编号: 471806
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(Cc2c(c(OC)ccc2)OCCN(C)C)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cccc(c1OCCN(C)C)OC
• InChI: InChI=1S/C17H28N2O4/c1-18(2)7-10-23-17-14(5-4-6-16(17)21-3)11-19-8-9-22-13-15(19)12-20/h4-6,15,20H,7-13H2,1-3H3
• InChIKey: QHHAZFNCVQQGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)morpholin-3-yl]methanol
• IUPAC传统名: [4-({2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}methyl)morpholin-3-yl]methanol
• 别名: (4-{2-[2-(dimethylamino)ethoxy]-3-methoxybenzyl}morpholin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.038292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.742597
• LogD (pH = 7.4): -0.55412626
• Log P: 0.7691092
• 摩尔折射率: 90.5832 cm^3
• 极化性: 35.57458 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8