N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase编号: 381804
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCC(N1CCCC1)c1occc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H22N4O3/c1-23-13-22-16-11-14(6-7-15(16)20(23)26)19(25)21-12-17(18-5-4-10-27-18)24-8-2-3-9-24/h4-7,10-11,13,17H,2-3,8-9,12H2,1H3,(H,21,25)
• InChIKey: MXNAFBOUQYTTMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• 别名: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.93253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90739256
• LogD (pH = 7.4): 0.8033007
• Log P: 1.291663
• 摩尔折射率: 104.005 cm^3
• 极化性: 37.98236 Å^3
• 极化表面积: 78.15 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5