3-[ethyl({[3-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)phenyl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 464157
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: S1(=O)(=O)CC(N(Cc2cc(c3[nH]c(=O)c4c(n3)CCCC4)ccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cccc(c1)c1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C21H27N3O3S/c1-2-24(17-10-11-28(26,27)14-17)13-15-6-5-7-16(12-15)20-22-19-9-4-3-8-18(19)21(25)23-20/h5-7,12,17H,2-4,8-11,13-14H2,1H3,(H,22,23,25)
• InChIKey: UUNFNLPMZQTOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[3-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[3-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)phenyl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: 2-(3-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}phenyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.019562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15089422
• LogD (pH = 7.4): 1.4057609
• Log P: 1.5243672
• 摩尔折射率: 111.3615 cm^3
• 极化性: 43.14693 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.5
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5