N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase编号: 352613
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C1(C(C1C(=O)NCCC1OCCN(Cc2nc[nH]c2)C1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NCCC1OCCN(C1)Cc1nc[nH]c1
• InChI: InChI=1S/C18H30N4O2/c1-17(2)15(18(17,3)4)16(23)20-6-5-14-11-22(7-8-24-14)10-13-9-19-12-21-13/h9,12,14-15H,5-8,10-11H2,1-4H3,(H,19,21)(H,20,23)
• InChIKey: YERJXSCGBFUMCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.908029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05703368
• LogD (pH = 7.4): 0.7177955
• Log P: 0.7546623
• 摩尔折射率: 93.4836 cm^3
• 极化性: 36.737404 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.96
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6