N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 658624
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCC1)Nc1c2c(cc(c1)OC)cccn2
• Canonical SMILES: COc1cc(NC(=O)N2CCCOC(C2)CN2CCCC2)c2c(c1)cccn2
• InChI: InChI=1S/C21H28N4O3/c1-27-17-12-16-6-4-7-22-20(16)19(13-17)23-21(26)25-10-5-11-28-18(15-25)14-24-8-2-3-9-24/h4,6-7,12-13,18H,2-3,5,8-11,14-15H2,1H3,(H,23,26)
• InChIKey: YRDQPZUUWBUFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(6-methoxyquinolin-8-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.553023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3357983
• LogD (pH = 7.4): 0.3906083
• Log P: 1.6504145
• 摩尔折射率: 108.9458 cm^3
• 极化性: 42.81008 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.63
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4