2-{[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}morpholine

• ChemBase编号: 388511
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(n(cnc1c1ccccc1)CC1OCCNC1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1n(cnc1c1ccccc1)CC1CNCCO1
• InChI: InChI=1S/C18H21N5O/c1-22-9-7-20-18(22)17-16(14-5-3-2-4-6-14)21-13-23(17)12-15-11-19-8-10-24-15/h2-7,9,13,15,19H,8,10-12H2,1H3
• InChIKey: SZLVERYBNNJEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}morpholine
• IUPAC传统名: 2-{[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]methyl}morpholine
• 别名: 1-methyl-3'-(morpholin-2-ylmethyl)-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4565037
• LogD (pH = 7.4): 0.5362343
• Log P: 1.6383681
• 摩尔折射率: 102.9734 cm^3
• 极化性: 37.57719 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.42
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4