N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyloxane-2-carboxamide

• ChemBase编号: 396530
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C1(OCCCC1)C
• Canonical SMILES: O=C(C1(C)CCCCO1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C15H23N3O2/c1-14(4-2-3-9-20-14)13(19)17-10-15(5-6-15)11-18-8-7-16-12-18/h7-8,12H,2-6,9-11H2,1H3,(H,17,19)
• InChIKey: FONXOGBIKAEWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyloxane-2-carboxamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyloxane-2-carboxamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.141721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45684993
• LogD (pH = 7.4): 0.92109966
• Log P: 0.9891904
• 摩尔折射率: 76.1796 cm^3
• 极化性: 29.696098 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.51
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5