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

• ChemBase编号: 862046
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(nnc(o1)CCC(=O)NCC1c2c(CCO1)cccc2)c1sc(cc1)C
• Canonical SMILES: O=C(NCC1OCCc2c1cccc2)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O3S/c1-13-6-7-17(27-13)20-23-22-19(26-20)9-8-18(24)21-12-16-15-5-3-2-4-14(15)10-11-25-16/h2-7,16H,8-12H2,1H3,(H,21,24)
• InChIKey: CXISROGWGLQSBH-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-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 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
• Acid pKa: 15.083311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5442786
• LogD (pH = 7.4): 2.5442789
• Log P: 2.5442789
• 摩尔折射率: 114.7202 cm^3
• 极化性: 39.748703 Å^3

Provided by Chembridge

• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -5.45