N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 321128
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(NCC1(CC1)Cn1cncc1)CCN1CCCCO1
• InChI: InChI=1S/C15H24N4O2/c20-14(3-8-19-7-1-2-10-21-19)17-11-15(4-5-15)12-18-9-6-16-13-18/h6,9,13H,1-5,7-8,10-12H2,(H,17,20)
• InChIKey: KUYGIGWGEVDTIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.696636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71752447
• LogD (pH = 7.4): -0.25250322
• Log P: -0.18440264
• 摩尔折射率: 79.7472 cm^3
• 极化性: 31.22515 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7