4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 732095
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(c(CN2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)cnc1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1cncn1C1CC1
• InChI: InChI=1S/C22H25N3O2/c1-26-21-7-4-16-10-18(3-2-17(16)11-21)22-14-24(8-9-27-22)13-20-12-23-15-25(20)19-5-6-19/h2-4,7,10-12,15,19,22H,5-6,8-9,13-14H2,1H3
• InChIKey: SQXJOXVQDMKZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-[(3-cyclopropylimidazol-4-yl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7080276
• LogD (pH = 7.4): 2.7057576
• Log P: 2.8029594
• 摩尔折射率: 105.8116 cm^3
• 极化性: 42.182125 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.77
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5