N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 411553
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N(CC1CN(CC1)CC)CC
• Canonical SMILES: CCN(C(=O)CCCn1cnc2c(c1=O)cccc2)CC1CCN(C1)CC
• InChI: InChI=1S/C21H30N4O2/c1-3-23-13-11-17(14-23)15-24(4-2)20(26)10-7-12-25-16-22-19-9-6-5-8-18(19)21(25)27/h5-6,8-9,16-17H,3-4,7,10-15H2,1-2H3
• InChIKey: BXJSUWKVWLYPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.898083
• LogD (pH = 7.4): -0.40289736
• Log P: 1.3904954
• 摩尔折射率: 110.0172 cm^3
• 极化性: 40.926495 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8