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

• ChemBase编号: 669678
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(C(=O)N)c(ccc(NC(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)c1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C17H24N4O4/c1-24-15-5-4-11(8-12(15)16(18)22)19-17(23)20-13-9-25-10-14(13)21-6-2-3-7-21/h4-5,8,13-14H,2-3,6-7,9-10H2,1H3,(H2,18,22)(H2,19,20,23)/t13-,14-/m0/s1
• InChIKey: ITDCYMXWIUCVEZ-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210818
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3414898
• LogD (pH = 7.4): -0.57805306
• Log P: 0.11953142
• 摩尔折射率: 94.011 cm^3
• 极化性: 35.406494 Å^3
• 极化表面积: 105.92 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: 5
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.66
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 5