N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

• ChemBase编号: 667674
• 分子式: C21H21ClN4O4S
• 平均质量: 460.93384
• 单一同位素质量: 460.09720385
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)NCc1nc(c2c(n1)ccc(c2)Cl)N1CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c(nc(n2)CNS(=O)(=O)c1ccc2c(c1)OCCO2)N1CCCC1
• InChI: InChI=1S/C21H21ClN4O4S/c22-14-3-5-17-16(11-14)21(26-7-1-2-8-26)25-20(24-17)13-23-31(27,28)15-4-6-18-19(12-15)30-10-9-29-18/h3-6,11-12,23H,1-2,7-10,13H2
• InChIKey: JWQKUYSYXJSUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• IUPAC传统名: N-{[6-chloro-4-(pyrrolidin-1-yl)quinazolin-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• 别名: N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.23497
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7342439
• LogD (pH = 7.4): 3.734649
• Log P: 3.7352414
• 摩尔折射率: 118.0237 cm^3
• 极化性: 46.737377 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.61
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4