N-[2-methoxy-5-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 480742
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H28N4O4/c1-3-18(24)21-14-10-13(6-7-17(14)26-2)20-19(25)22-15-11-27-12-16(15)23-8-4-5-9-23/h6-7,10,15-16H,3-5,8-9,11-12H2,1-2H3,(H,21,24)(H2,20,22,25)/t15-,16-/m0/s1
• InChIKey: JPOAQECSVFBRIP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-[2-methoxy-5-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)phenyl]propanamide
• 别名: N-{2-methoxy-5-[({[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.31727
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2606633
• LogD (pH = 7.4): 0.5035587
• Log P: 1.2071373
• 摩尔折射率: 104.4225 cm^3
• 极化性: 39.27089 Å^3
• 极化表面积: 91.93 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: 5
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.58
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6