N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 447087
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: N(C(=O)C1OCCNC1)(Cc1c(ccs1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1sccc1C)C1CNCCO1
• InChI: InChI=1S/C14H20N2O2S/c1-10-4-7-19-13(10)9-16(11-2-3-11)14(17)12-8-15-5-6-18-12/h4,7,11-12,15H,2-3,5-6,8-9H2,1H3
• InChIKey: JGZFNZKGBOYLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(3-methylthiophen-2-yl)methyl]morpholine-2-carboxamide
• 别名: N-cyclopropyl-N-[(3-methyl-2-thienyl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.916067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6580078
• LogD (pH = 7.4): 1.0383812
• Log P: 1.5353106
• 摩尔折射率: 74.9683 cm^3
• 极化性: 29.300356 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: 0.5
• LOG S: -1.67
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4