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

• ChemBase编号: 615618
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(ccn1)CCC)CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C17H30N4O2/c1-2-5-21-7-4-18-17(21)15-20-6-3-10-23-16(14-20)13-19-8-11-22-12-9-19/h4,7,16H,2-3,5-6,8-15H2,1H3
• InChIKey: HVJZLIYNTYBDHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.408402
• LogD (pH = 7.4): 0.41457406
• Log P: 0.67371583
• 摩尔折射率: 91.7555 cm^3
• 极化性: 35.822575 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.94
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6