N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)morpholine-2-carboxamide

• ChemBase编号: 818617
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CCCOC)C1OCCNC1
• Canonical SMILES: COCCCN(C(=O)C1OCCNC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H26N2O4/c1-21-9-4-8-19(17(20)16-12-18-7-10-23-16)13-14-5-3-6-15(11-14)22-2/h3,5-6,11,16,18H,4,7-10,12-13H2,1-2H3
• InChIKey: UFPVISLQMOYJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)morpholine-2-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)morpholine-2-carboxamide
• 别名: N-(3-methoxybenzyl)-N-(3-methoxypropyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.95143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6945695
• LogD (pH = 7.4): 0.0018214247
• Log P: 0.49875626
• 摩尔折射率: 88.1981 cm^3
• 极化性: 34.65939 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.98
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8