2-({2-[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 850993
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H22N4O3/c1-13-19-8-9-22(13)12-18(6-7-18)11-21-17(25)14-4-2-3-5-15(14)20-10-16(23)24/h2-5,8-9,20H,6-7,10-12H2,1H3,(H,21,25)(H,23,24)
• InChIKey: XKHOPAWMLLJVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(2-{[({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7371771
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.058200005
• LogD (pH = 7.4): -0.38161027
• Log P: -0.07271266
• 摩尔折射率: 94.5152 cm^3
• 极化性: 35.18454 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.0
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 8