3-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 579553
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCC1Cc3c(OCC1)cccc3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-24-13-23-18-11-16(6-7-17(18)21(24)26)20(25)22-12-14-8-9-27-19-5-3-2-4-15(19)10-14/h2-7,11,13-14H,8-10,12H2,1H3,(H,22,25)
• InChIKey: RLVAWFMITJUTON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: 3-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)quinazoline-7-carboxamide
• 别名: 3-methyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.956004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2138577
• LogD (pH = 7.4): 2.2142015
• Log P: 2.214206
• 摩尔折射率: 104.943 cm^3
• 极化性: 38.409775 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.64
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3