5-methoxy-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide

• ChemBase编号: 316276
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(C(=O)Nc2c(C(=O)NCCN3CCOCC3)cccc2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C19H23N3O5/c1-25-17-7-6-16(27-17)19(24)21-15-5-3-2-4-14(15)18(23)20-8-9-22-10-12-26-13-11-22/h2-7H,8-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: SDNVXSFBBKGSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-(2-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide
• 别名: 5-methoxy-N-(2-{[(2-morpholin-4-ylethyl)amino]carbonyl}phenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.944228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98535097
• LogD (pH = 7.4): 1.5655123
• Log P: 1.5814575
• 摩尔折射率: 100.7676 cm^3
• 极化性: 37.76415 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.34
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7