3-{[methyl(pyrazin-2-ylmethyl)carbamoyl]methyl}-N-(thiophen-2-ylmethyl)morpholine-4-carboxamide

• ChemBase编号: 728169
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: N1(C(=O)NCc2sccc2)C(CC(=O)N(Cc2nccnc2)C)COCC1
• Canonical SMILES: O=C(N(Cc1cnccn1)C)CC1COCCN1C(=O)NCc1cccs1
• InChI: InChI=1S/C18H23N5O3S/c1-22(12-14-10-19-4-5-20-14)17(24)9-15-13-26-7-6-23(15)18(25)21-11-16-3-2-8-27-16/h2-5,8,10,15H,6-7,9,11-13H2,1H3,(H,21,25)
• InChIKey: OXHGTRQRFLTLRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(pyrazin-2-ylmethyl)carbamoyl]methyl}-N-(thiophen-2-ylmethyl)morpholine-4-carboxamide
• IUPAC传统名: 3-{[methyl(pyrazin-2-ylmethyl)carbamoyl]methyl}-N-(thiophen-2-ylmethyl)morpholine-4-carboxamide
• 别名: 3-{2-[methyl(2-pyrazinylmethyl)amino]-2-oxoethyl}-N-(2-thienylmethyl)-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.462008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48818177
• LogD (pH = 7.4): -0.4881789
• Log P: -0.48817885
• 摩尔折射率: 100.2561 cm^3
• 极化性: 38.794514 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.41
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6