7-[(3S)-3-ethylmorpholine-4-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 393741
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1[C@H](COCC1)CC)cc2
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C16H19N3O3/c1-3-12-9-22-7-6-19(12)15(20)11-4-5-13-14(8-11)17-10-18(2)16(13)21/h4-5,8,10,12H,3,6-7,9H2,1-2H3/t12-/m0/s1
• InChIKey: YPQHZDLCDMDUKF-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3S)-3-ethylmorpholine-4-carbonyl]-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-[(3S)-3-ethylmorpholine-4-carbonyl]-3-methylquinazolin-4-one
• 别名: 7-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9666669
• LogD (pH = 7.4): 0.967003
• Log P: 0.9670073
• 摩尔折射率: 84.6852 cm^3
• 极化性: 30.706835 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.19
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2