N-cyclopentyl-2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]propanamide

• ChemBase编号: 318751
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(cc(o1)CN(C(C(=O)NC1CCCC1)C)C)c1cnccc1
• Canonical SMILES: CN(C(C(=O)NC1CCCC1)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H24N4O2/c1-13(18(23)20-15-7-3-4-8-15)22(2)12-16-10-17(21-24-16)14-6-5-9-19-11-14/h5-6,9-11,13,15H,3-4,7-8,12H2,1-2H3,(H,20,23)
• InChIKey: XOBUXIJWZDNPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]propanamide
• IUPAC传统名: N-cyclopentyl-2-[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]propanamide
• 别名: N-cyclopentyl-2-{methyl[(3-pyridin-3-ylisoxazol-5-yl)methyl]amino}propanamide

理论计算性质

JChem

• 极化性: 36.787315 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.957237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5187986
• LogD (pH = 7.4): 1.7395328
• Log P: 1.8327752
• 摩尔折射率: 92.2381 cm^3

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.06