N-[2-methoxy-5-({[2-(pyridin-3-yloxy)propyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 627469
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(Nc1cc(NC(=O)CC)c(cc1)OC)NCC(Oc1cnccc1)C
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C19H24N4O4/c1-4-18(24)23-16-10-14(7-8-17(16)26-3)22-19(25)21-11-13(2)27-15-6-5-9-20-12-15/h5-10,12-13H,4,11H2,1-3H3,(H,23,24)(H2,21,22,25)
• InChIKey: VYWFWEBAEKVWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-({[2-(pyridin-3-yloxy)propyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-[2-methoxy-5-({[2-(pyridin-3-yloxy)propyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-{2-methoxy-5-[({[2-(pyridin-3-yloxy)propyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• 极化性: 38.668938 Å^3
• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.318314
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6567924
• LogD (pH = 7.4): 1.7236676
• Log P: 1.7246139
• 摩尔折射率: 103.2616 cm^3

Provided by Chembridge

• 极化表面积: 101.58 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.52