3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-methyl-1-(thian-4-yl)urea

• ChemBase编号: 587397
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)c2c(C1=O)ccc(NC(=O)N(C1CCSCC1)C)c2)C1CC1
• Canonical SMILES: O=C(N(C1CCSCC1)C)Nc1ccc2c(c1)C(=O)N(C2=O)C1CC1
• InChI: InChI=1S/C18H21N3O3S/c1-20(12-6-8-25-9-7-12)18(24)19-11-2-5-14-15(10-11)17(23)21(16(14)22)13-3-4-13/h2,5,10,12-13H,3-4,6-9H2,1H3,(H,19,24)
• InChIKey: PCSLLZKQLGCJOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-1-methyl-1-(thian-4-yl)urea
• IUPAC传统名: 3-(2-cyclopropyl-1,3-dioxoisoindol-5-yl)-1-methyl-1-(thian-4-yl)urea
• 别名: N'-(2-cyclopropyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 12.568841
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5868407
• LogD (pH = 7.4): 1.586838
• Log P: 1.5868409
• 摩尔折射率: 99.2089 cm^3
• 极化性: 36.52445 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.63
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3