2-(morpholin-4-ylmethyl)-4-(pyridin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 349548
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(CC(OCCC1)CN1CCOCC1)Cc1ccncc1
• Canonical SMILES: O1CCN(CC1)CC1OCCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C16H25N3O2/c1-6-19(12-15-2-4-17-5-3-15)14-16(21-9-1)13-18-7-10-20-11-8-18/h2-5,16H,1,6-14H2
• InChIKey: SPHONTKMMHNFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-ylmethyl)-4-(pyridin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 2-(morpholin-4-ylmethyl)-4-(pyridin-4-ylmethyl)-1,4-oxazepane
• 别名: 2-(morpholin-4-ylmethyl)-4-(pyridin-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): -2.4937918
• LogD (pH = 7.4): -0.51852477
• Log P: 0.39834058
• 摩尔折射率: 83.1475 cm^3
• 极化性: 32.66174 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: 0.49
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 4