1-(1H-imidazol-1-ylmethyl)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]cyclopropane-1-carboxamide

• ChemBase编号: 547862
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: C1(C(=O)Nc2c(cc(c3nc4c(o3)ccc(c4)C)cc2)C)(CC1)Cn1cncc1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)c1ccc(c(c1)C)NC(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C23H22N4O2/c1-15-3-6-20-19(11-15)25-21(29-20)17-4-5-18(16(2)12-17)26-22(28)23(7-8-23)13-27-10-9-24-14-27/h3-6,9-12,14H,7-8,13H2,1-2H3,(H,26,28)
• InChIKey: IHUIUEFZFMSAPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-1-ylmethyl)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(imidazol-1-ylmethyl)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]cyclopropane-1-carboxamide
• 别名: 1-(1H-imidazol-1-ylmethyl)-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.339762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7293043
• LogD (pH = 7.4): 4.1936154
• Log P: 4.261257
• 摩尔折射率: 122.0932 cm^3
• 极化性: 43.72352 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.82
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5