N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1-benzoxepine-4-carboxamide

• ChemBase编号: 823861
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc2c(C(NC(=O)C3=Cc4c(OC=C3)cccc4)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C21H22N4O2/c1-25(2)21-22-13-16-17(7-5-8-18(16)24-21)23-20(26)15-10-11-27-19-9-4-3-6-14(19)12-15/h3-4,6,9-13,17H,5,7-8H2,1-2H3,(H,23,26)
• InChIKey: JCBPDDBLGUMVEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1-benzoxepine-4-carboxamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.821428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7724752
• LogD (pH = 7.4): 2.7795556
• Log P: 2.7796466
• 摩尔折射率: 106.3701 cm^3
• 极化性: 39.46083 Å^3
• 极化表面积: 67.35 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: 2.56
• LOG S: -4.03
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3