3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)propanamide

• ChemBase编号: 751684
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(cn(nc1)C)CN(C(=O)CCSc1cc2c(OCCO2)cc1)C(C)C
• Canonical SMILES: CC(N(C(=O)CCSc1ccc2c(c1)OCCO2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H25N3O3S/c1-14(2)22(13-15-11-20-21(3)12-15)19(23)6-9-26-16-4-5-17-18(10-16)25-8-7-24-17/h4-5,10-12,14H,6-9,13H2,1-3H3
• InChIKey: QHQISPKAKDRAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.291859
• LogD (pH = 7.4): 2.2919383
• Log P: 2.2919393
• 摩尔折射率: 114.9065 cm^3
• 极化性: 39.948536 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.19
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7