4-(4-cyclopentylpyrimidin-2-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 561681
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(C2CCCC2)ccn1)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CC1OCCCN(C1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-5-16(4-1)18-6-7-20-19(21-18)23-8-3-11-25-17(15-23)14-22-9-12-24-13-10-22/h6-7,16-17H,1-5,8-15H2
• InChIKey: CBZQVPKLFVVRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentylpyrimidin-2-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(4-cyclopentylpyrimidin-2-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-(4-cyclopentylpyrimidin-2-yl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4789798
• LogD (pH = 7.4): 2.3057783
• Log P: 2.3382394
• 摩尔折射率: 98.9933 cm^3
• 极化性: 37.9518 Å^3
• 极化表面积: 50.72 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: 2.52
• LOG S: -2.87
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4