2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 476494
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: C(=O)(NC(C(=O)NCC(N1CCOCC1)c1ccncc1)(C)C)c1sccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3S/c1-20(2,23-18(25)17-4-3-13-28-17)19(26)22-14-16(15-5-7-21-8-6-15)24-9-11-27-12-10-24/h3-8,13,16H,9-12,14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: MGDPHRAKAGYVQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: 2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-2-(thiophen-2-ylformamido)propanamide
• 别名: N-{1,1-dimethyl-2-[(2-morpholin-4-yl-2-pyridin-4-ylethyl)amino]-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.206574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8853364
• LogD (pH = 7.4): 1.2170275
• Log P: 1.2234023
• 摩尔折射率: 108.1532 cm^3
• 极化性: 41.670578 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -1.71
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7