N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-3-(thiophen-2-yl)propanamide

• ChemBase编号: 729648
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: N1(C(CNC(=O)CCc2sccc2)c2cnccc2)CCOCC1
• Canonical SMILES: O=C(CCc1cccs1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H23N3O2S/c22-18(6-5-16-4-2-12-24-16)20-14-17(15-3-1-7-19-13-15)21-8-10-23-11-9-21/h1-4,7,12-13,17H,5-6,8-11,14H2,(H,20,22)
• InChIKey: YGQLMDIRDGYLBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-3-(thiophen-2-yl)propanamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.418784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3799399
• LogD (pH = 7.4): 1.7445427
• Log P: 1.7518895
• 摩尔折射率: 94.9489 cm^3
• 极化性: 36.94801 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.03
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7