N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 386421
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCC(Cc2cscc2)CO)ccc1
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C18H21N3O3S/c22-11-14(8-13-4-7-25-12-13)10-20-17(23)15-2-1-3-16(9-15)21-6-5-19-18(21)24/h1-4,7,9,12,14,22H,5-6,8,10-11H2,(H,19,24)(H,20,23)
• InChIKey: YNPCKMYUAGJRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.53245
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0759399
• LogD (pH = 7.4): 1.07594
• Log P: 1.0759401
• 摩尔折射率: 96.9923 cm^3
• 极化性: 36.56009 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 0.55
• LOG S: -2.29
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7