N-cyclopropyl-N-(thiophen-3-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 685052
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: C(=O)(N(C1CC1)Cc1cscc1)C1OCCNC1
• Canonical SMILES: O=C(N(C1CC1)Cc1cscc1)C1CNCCO1
• InChI: InChI=1S/C13H18N2O2S/c16-13(12-7-14-4-5-17-12)15(11-1-2-11)8-10-3-6-18-9-10/h3,6,9,11-12,14H,1-2,4-5,7-8H2
• InChIKey: CCGXBDRGIPQFGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(thiophen-3-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(thiophen-3-ylmethyl)morpholine-2-carboxamide
• 别名: N-cyclopropyl-N-(3-thienylmethyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.922945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3038688
• LogD (pH = 7.4): 0.39252034
• Log P: 0.8894498
• 摩尔折射率: 70.143 cm^3
• 极化性: 27.544569 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.49
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4