6-carbamimidoyl-N-[3-(cyclopentyloxy)phenyl]naphthalene-2-carboxamide

• ChemBase编号: 4729
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N=C(N)c1cc2ccc(cc2cc1)C(=O)Nc1cccc(OC2CCCC2)c1
• Canonical SMILES: O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)
• InChIKey: FWTQOPWAMQXIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-carbamimidoyl-N-[3-(cyclopentyloxy)phenyl]naphthalene-2-carboxamide
• IUPAC传统名: 6-carbamimidoyl-N-[3-(cyclopentyloxy)phenyl]naphthalene-2-carboxamide
• 别名: 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY)PHENYL]-2-NAPHTHAMIDE

登记号

• PubChem SID: 160968161; 99443547
• PubChem CID: 447734

理论计算性质

JChem

• Acid pKa: 11.790266
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7568507
• LogD (pH = 7.4): 1.7724885
• Log P: 3.6639023
• 摩尔折射率: 122.5906 cm^3
• 极化性: 43.318073 Å^3
• 极化表面积: 88.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.24
• LOG S: -5.35
• 溶解度: 1.68e-03 g/l

详细说明

DrugBank - DB07076

Drug information: experimental