4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)morpholine-2-carboxamide

• ChemBase编号: 536436
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C1(C(=O)N)CN(Cc2c(OCCCN3CCOCC3)cccc2)CCO1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1ccccc1OCCCN1CCOCC1
• InChI: InChI=1S/C19H29N3O4/c20-19(23)18-15-22(9-13-26-18)14-16-4-1-2-5-17(16)25-10-3-6-21-7-11-24-12-8-21/h1-2,4-5,18H,3,6-15H2,(H2,20,23)
• InChIKey: PKJJVKGQTJAGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)morpholine-2-carboxamide
• IUPAC传统名: 4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)morpholine-2-carboxamide
• 别名: 4-[2-(3-morpholin-4-ylpropoxy)benzyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.498064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2050762
• LogD (pH = 7.4): 0.08136137
• Log P: 0.28157166
• 摩尔折射率: 99.7495 cm^3
• 极化性: 39.141033 Å^3
• 极化表面积: 77.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.9
• 极化表面积: 77.26 Å^2
• 可自由旋转的化学键: 8