N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-phenoxypropanamide

• ChemBase编号: 325514
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nc2c(C(NC(=O)CCOc3ccccc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)CCOc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-23(2)19-20-13-15-16(9-6-10-17(15)22-19)21-18(24)11-12-25-14-7-4-3-5-8-14/h3-5,7-8,13,16H,6,9-12H2,1-2H3,(H,21,24)
• InChIKey: YOYQVGUUBPLYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-phenoxypropanamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.0564375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3906336
• LogD (pH = 7.4): 2.3977144
• Log P: 2.3978055
• 摩尔折射率: 97.4336 cm^3
• 极化性: 36.92322 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.65
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5