4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 817400
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(cncc1)c1ccc(CN2CC(OCCC2)CN2CCOCC2)cc1
• Canonical SMILES: O1CCN(CC1)CC1OCCCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H28N4O2/c1-7-23(16-20(26-11-1)15-22-9-12-25-13-10-22)14-18-2-4-19(5-3-18)24-8-6-21-17-24/h2-6,8,17,20H,1,7,9-16H2
• InChIKey: VALXMQPQLALZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{[4-(imidazol-1-yl)phenyl]methyl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-[4-(1H-imidazol-1-yl)benzyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.39144
• LogD (pH = 7.4): -0.07466345
• Log P: 1.3791775
• 摩尔折射率: 113.2528 cm^3
• 极化性: 40.651707 Å^3
• 极化表面积: 42.76 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: 1.83
• LOG S: -2.35
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5