4-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide

• ChemBase编号: 594269
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(c1cc(NC(c2cc3c(OCCCO3)cc2)C)ccn1)NCCO
• Canonical SMILES: OCCNC(=O)c1nccc(c1)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C19H23N3O4/c1-13(14-3-4-17-18(11-14)26-10-2-9-25-17)22-15-5-6-20-16(12-15)19(24)21-7-8-23/h3-6,11-13,23H,2,7-10H2,1H3,(H,20,22)(H,21,24)
• InChIKey: GTRAMFCQXJTBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-(2-hydroxyethyl)pyridine-2-carboxamide
• 别名: 4-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-N-(2-hydroxyethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.526333
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6401187
• LogD (pH = 7.4): 0.71155703
• Log P: 0.7125566
• 摩尔折射率: 98.8445 cm^3
• 极化性: 37.1567 Å^3
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 6