N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]morpholine-2-carboxamide

• ChemBase编号: 527128
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)C1OCCNC1
• Canonical SMILES: CN(CCN(C(=O)C1CNCCO1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C15H25N3O2S/c1-12-4-5-13(21-12)11-18(8-7-17(2)3)15(19)14-10-16-6-9-20-14/h4-5,14,16H,6-11H2,1-3H3
• InChIKey: UCJLEEPRKPFPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]morpholine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.934155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8266823
• LogD (pH = 7.4): -0.3748878
• Log P: 1.22083
• 摩尔折射率: 85.7913 cm^3
• 极化性: 33.39032 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.89
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6