3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-methoxy-2-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 423655
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)CCn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C18H21N3O3S/c1-24-15(16-7-4-10-25-16)11-19-18(23)8-9-21-14-6-3-2-5-13(14)20-17(21)12-22/h2-7,10,15,22H,8-9,11-12H2,1H3,(H,19,23)
• InChIKey: CAOKDMGRFHOVKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-[2-methoxy-2-(thiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-[2-methoxy-2-(thiophen-2-yl)ethyl]propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-[2-methoxy-2-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.957405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5208755
• LogD (pH = 7.4): 1.5702025
• Log P: 1.5708723
• 摩尔折射率: 95.7272 cm^3
• 极化性: 38.297802 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.67
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8