N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 618648
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nc2c(C(NC(=O)CN3C(=O)CCCCC3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CN1CCCCCC1=O
• InChI: InChI=1S/C18H27N5O2/c1-22(2)18-19-11-13-14(7-6-8-15(13)21-18)20-16(24)12-23-10-5-3-4-9-17(23)25/h11,14H,3-10,12H2,1-2H3,(H,20,24)
• InChIKey: OHHGNXNHEUNYSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8712504
• LogD (pH = 7.4): 0.87833107
• Log P: 0.8784224
• 摩尔折射率: 96.5696 cm^3
• 极化性: 36.364864 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4