3-[3-(carbamimidamidooxy)propoxy]-5-chloro-N-cyclopentyl-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 4515
• 分子式: C19H27ClN4O3
• 平均质量: 394.89568
• 单一同位素质量: 394.17716842
• SMILES: N=C(N)NOCCCOc1cc(cc(c1)C(=O)N(CC=C)C1CCCC1)Cl
• Canonical SMILES: C=CCN(C(=O)c1cc(OCCCONC(=N)N)cc(c1)Cl)C1CCCC1
• InChI: InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)
• InChIKey: XWIUMAPBZWNFNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(carbamimidamidooxy)propoxy]-5-chloro-N-cyclopentyl-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 3-[3-(carbamimidamidooxy)propoxy]-5-chloro-N-cyclopentyl-N-(prop-2-en-1-yl)benzamide
• 别名: N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE

登记号

• PubChem SID: 99443330; 160967947
• PubChem CID: 657007

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.48430157
• LogD (pH = 7.4): 0.76150054
• Log P: 2.8947713
• 摩尔折射率: 127.2686 cm^3
• 极化性: 40.569904 Å^3
• 极化表面积: 100.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.0
• LOG S: -4.62
• 溶解度: 9.57e-03 g/l

详细说明

DrugBank - DB06859

Drug information: experimental