N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 632341
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(nnc(o1)CCC(=O)NCC1c2c(CCO1)cccc2)c1cscc1
• Canonical SMILES: O=C(NCC1OCCc2c1cccc2)CCc1nnc(o1)c1ccsc1
• InChI: InChI=1S/C19H19N3O3S/c23-17(5-6-18-21-22-19(25-18)14-8-10-26-12-14)20-11-16-15-4-2-1-3-13(15)7-9-24-16/h1-4,8,10,12,16H,5-7,9,11H2,(H,20,23)
• InChIKey: CCNNTYZBQGEIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.065251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9017118
• LogD (pH = 7.4): 1.9017118
• Log P: 1.9017118
• 摩尔折射率: 109.8798 cm^3
• 极化性: 37.98673 Å^3
• 极化表面积: 77.25 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: 1.07
• LOG S: -4.9
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6