1-[2-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 525106
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: n1cn(cc1)CCCNCc1c(OCC(CN2CCOCC2)O)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCCCn1cncc1
• InChI: InChI=1S/C21H32N4O4/c1-27-20-5-2-4-18(14-22-6-3-8-25-9-7-23-17-25)21(20)29-16-19(26)15-24-10-12-28-13-11-24/h2,4-5,7,9,17,19,22,26H,3,6,8,10-16H2,1H3
• InChIKey: HMBOYYOGFHMAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[3-(imidazol-1-yl)propyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-[2-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-6-methoxyphenoxy]-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078604
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.294448
• LogD (pH = 7.4): -1.4277968
• Log P: 0.3529479
• 摩尔折射率: 112.0944 cm^3
• 极化性: 43.750507 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.67
• LOG S: -0.73
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 11