N-methyl-1-({[4-(pyridin-2-ylmethoxy)phenyl]carbamoyl}amino)cyclohexane-1-carboxamide

• ChemBase编号: 795438
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)Nc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)Nc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-22-19(26)21(12-4-2-5-13-21)25-20(27)24-16-8-10-18(11-9-16)28-15-17-7-3-6-14-23-17/h3,6-11,14H,2,4-5,12-13,15H2,1H3,(H,22,26)(H2,24,25,27)
• InChIKey: IJXRUCDDUCANAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-({[4-(pyridin-2-ylmethoxy)phenyl]carbamoyl}amino)cyclohexane-1-carboxamide
• IUPAC传统名: N-methyl-1-({[4-(pyridin-2-ylmethoxy)phenyl]carbamoyl}amino)cyclohexane-1-carboxamide
• 别名: N-methyl-1-[({[4-(pyridin-2-ylmethoxy)phenyl]amino}carbonyl)amino]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.033409
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.445948
• LogD (pH = 7.4): 2.4537222
• Log P: 2.4538224
• 摩尔折射率: 106.7486 cm^3
• 极化性: 40.929996 Å^3
• 极化表面积: 92.35 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: 3
• Log P: 1.32
• LOG S: -1.82
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6