2-[(3-methoxyphenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholine

• ChemBase编号: 350372
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(ccn1)C)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H23N3O2/c1-19-7-6-18-17(19)13-20-8-9-22-16(12-20)11-14-4-3-5-15(10-14)21-2/h3-7,10,16H,8-9,11-13H2,1-2H3
• InChIKey: URPKOTJDMKLTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]morpholine
• 别名: 2-(3-methoxybenzyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0814986
• LogD (pH = 7.4): 1.7639383
• Log P: 1.7897447
• 摩尔折射率: 86.3547 cm^3
• 极化性: 33.472687 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.14
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4