N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 475851
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(nc(nc2c1CCCC2)N1CCCC1)C(=O)N(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(C(=O)c1nc(nc2c1CCCC2)N1CCCC1)C(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C24H30N4O3/c1-16(17-9-10-20-21(15-17)31-14-13-30-20)27(2)23(29)22-18-7-3-4-8-19(18)25-24(26-22)28-11-5-6-12-28/h9-10,15-16H,3-8,11-14H2,1-2H3
• InChIKey: NALURAXONIORFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9064136
• LogD (pH = 7.4): 3.9065547
• Log P: 3.9065564
• 摩尔折射率: 120.1849 cm^3
• 极化性: 45.073914 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.37
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4