N-(3-{2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy}propyl)oxolane-2-carboxamide

• ChemBase编号: 582831
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: N1(CC(=O)NCC1)Cc1cc(c(cc1)OC)OCCCNC(=O)C1OCCC1
• Canonical SMILES: COc1ccc(cc1OCCCNC(=O)C1CCCO1)CN1CCNC(=O)C1
• InChI: InChI=1S/C20H29N3O5/c1-26-16-6-5-15(13-23-9-8-21-19(24)14-23)12-18(16)28-11-3-7-22-20(25)17-4-2-10-27-17/h5-6,12,17H,2-4,7-11,13-14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: VQCCFONWQVGQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy}propyl)oxolane-2-carboxamide
• IUPAC传统名: N-(3-{2-methoxy-5-[(3-oxopiperazin-1-yl)methyl]phenoxy}propyl)oxolane-2-carboxamide
• 别名: N-(3-{2-methoxy-5-[(3-oxo-1-piperazinyl)methyl]phenoxy}propyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.1576133
• Log P: -0.15205339
• 摩尔折射率: 104.3603 cm^3
• 极化性: 40.681595 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.612928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4579171

Provided by Chembridge

• Log P: 1.24
• LOG S: -0.08
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2