N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

• ChemBase编号: 726000
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)COc1c(c(ccc1C)C)C
• Canonical SMILES: O=C(NCC1(CC1)Cn1ccnc1)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-4-5-15(2)18(16(14)3)24-10-17(23)21-11-19(6-7-19)12-22-9-8-20-13-22/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,21,23)
• InChIKey: XKUSKHKFHJTVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-2-(2,3,6-trimethylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.251144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1930509
• LogD (pH = 7.4): 2.6573007
• Log P: 2.7253914
• 摩尔折射率: 94.2113 cm^3
• 极化性: 36.07746 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.23
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7