N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 517296
• 分子式: C15H17N3O3S2
• 平均质量: 351.44378
• 单一同位素质量: 351.07113342
• SMILES: s1c(nnc1C)SCCCNC(=O)C1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H17N3O3S2/c1-10-17-18-15(23-10)22-8-4-7-16-14(19)13-9-20-11-5-2-3-6-12(11)21-13/h2-3,5-6,13H,4,7-9H2,1H3,(H,16,19)
• InChIKey: OMAKHLLWJCNAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.806647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5615295
• LogD (pH = 7.4): 1.5615302
• Log P: 1.561532
• 摩尔折射率: 90.5719 cm^3
• 极化性: 34.634335 Å^3
• 极化表面积: 73.34 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: 1.94
• LOG S: -3.42
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6