1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 521118
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c1(sc(nn1)C)NC(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(N(CC1COc2c(O1)cccc2)C)Nc1nnc(s1)C
• InChI: InChI=1S/C14H16N4O3S/c1-9-16-17-13(22-9)15-14(19)18(2)7-10-8-20-11-5-3-4-6-12(11)21-10/h3-6,10H,7-8H2,1-2H3,(H,15,17,19)
• InChIKey: YTQIUQMCWMCRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

JChem

• Acid pKa: 10.309185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2817363
• LogD (pH = 7.4): 1.2812357
• Log P: 1.2817441
• 摩尔折射率: 83.3529 cm^3
• 极化性: 30.882988 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.26
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3