4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 457883
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1c(occ1CN1CC(OCCC1)CN1CCCC1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCCOC(C1)CN1CCCC1)C
• InChI: InChI=1S/C17H29N3O2/c1-14(2)17-18-15(13-22-17)10-20-8-5-9-21-16(12-20)11-19-6-3-4-7-19/h13-14,16H,3-12H2,1-2H3
• InChIKey: QJTIRAMZVWELDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8345355
• LogD (pH = 7.4): -0.14252225
• Log P: 1.6302611
• 摩尔折射率: 87.6002 cm^3
• 极化性: 34.295464 Å^3
• 极化表面积: 41.74 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: 1.99
• LOG S: -2.13
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5