N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 374475
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N(Cc1cc3c(nsn3)cc1)C)cc2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)ncn(c2=O)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H15N5O2S/c1-22(9-11-3-6-14-16(7-11)21-26-20-14)17(24)12-4-5-13-15(8-12)19-10-23(2)18(13)25/h3-8,10H,9H2,1-2H3
• InChIKey: RNHXRFFUZUSYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxoquinazoline-7-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,3-dimethyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1141706
• LogD (pH = 7.4): 2.1145082
• Log P: 2.1145124
• 摩尔折射率: 101.7629 cm^3
• 极化性: 37.410168 Å^3
• 极化表面积: 78.76 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: 0
• Log P: 0.44
• LOG S: -2.24
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3