1-(carbamoylmethyl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 732039
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C18H23N5O3/c1-22(18(26)12-5-4-8-23(9-12)10-15(19)24)11-16-20-14-7-3-2-6-13(14)17(25)21-16/h2-3,6-7,12H,4-5,8-11H2,1H3,(H2,19,24)(H,20,21,25)
• InChIKey: UWVMONJTAVGHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -2.91948
• LogD (pH = 7.4): -1.2336797
• Log P: -0.7945927
• 摩尔折射率: 98.5692 cm^3
• 极化性: 36.654255 Å^3
• 极化表面积: 108.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.6531315
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: -0.62
• LOG S: -2.59
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5