3-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 351489
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCc1c3c(sc1)CCCC3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H19N3O2S/c1-22-11-21-16-8-12(6-7-15(16)19(22)24)18(23)20-9-13-10-25-17-5-3-2-4-14(13)17/h6-8,10-11H,2-5,9H2,1H3,(H,20,23)
• InChIKey: LWNSIZCFEKWGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)quinazoline-7-carboxamide
• 别名: 3-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.863125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1119957
• LogD (pH = 7.4): 3.1123383
• Log P: 3.1123428
• 摩尔折射率: 100.9099 cm^3
• 极化性: 36.238224 Å^3
• 极化表面积: 61.77 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: 2.78
• LOG S: -4.15
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3