3-(2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 700186
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(nc2c(c1NCCN1C(=O)OCC1)CCCC2)N(C)C
• Canonical SMILES: O=C1OCCN1CCNc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C15H23N5O2/c1-19(2)14-17-12-6-4-3-5-11(12)13(18-14)16-7-8-20-9-10-22-15(20)21/h3-10H2,1-2H3,(H,16,17,18)
• InChIKey: NKPOUBUZCSCQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]amino}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33972782
• LogD (pH = 7.4): 1.6622779
• Log P: 1.9232762
• 摩尔折射率: 86.6075 cm^3
• 极化性: 31.403618 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.92
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5