N-cyclopropyl-4-methoxy-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzamide

• ChemBase编号: 580961
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(=O)(Nc1cc(C(=O)NC2CC2)ccc1OC)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(Cc1[nH]cc(n1)C)C)C(=O)NC1CC1
• InChI: InChI=1S/C18H23N5O3/c1-11-9-19-16(20-11)10-23(2)18(25)22-14-8-12(4-7-15(14)26-3)17(24)21-13-5-6-13/h4,7-9,13H,5-6,10H2,1-3H3,(H,19,20)(H,21,24)(H,22,25)
• InChIKey: RORWOEWRSBJVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-({methyl[(4-methyl-1H-imidazol-2-yl)methyl]carbamoyl}amino)benzamide
• 别名: N-cyclopropyl-4-methoxy-3-[({methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 11.684445
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.110236615
• LogD (pH = 7.4): 0.49832097
• Log P: 0.51751214
• 摩尔折射率: 98.5265 cm^3
• 极化性: 36.549465 Å^3
• 极化表面积: 99.35 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: 0.5
• LOG S: -2.23
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6