N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 835287
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)C(n1ccnc1C(C)C)C)C
• InChI: InChI=1S/C18H22ClN5O/c1-11(2)17-20-7-8-24(17)12(3)18(25)23(4)10-16-21-14-6-5-13(19)9-15(14)22-16/h5-9,11-12H,10H2,1-4H3,(H,21,22)
• InChIKey: XUGLKMMPDPNPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-2-(2-isopropylimidazol-1-yl)-N-methylpropanamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-2-(2-isopropyl-1H-imidazol-1-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.368137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7894781
• LogD (pH = 7.4): 2.6863742
• Log P: 2.8201382
• 摩尔折射率: 97.4006 cm^3
• 极化性: 38.778114 Å^3
• 极化表面积: 66.81 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: 2.43
• LOG S: -3.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5