5-methyl-3-(morpholin-2-ylmethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 467167
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(c(=O)c2c(nc1)cccc2C)CC1OCCNC1
• Canonical SMILES: Cc1cccc2c1c(=O)n(cn2)CC1CNCCO1
• InChI: InChI=1S/C14H17N3O2/c1-10-3-2-4-12-13(10)14(18)17(9-16-12)8-11-7-15-5-6-19-11/h2-4,9,11,15H,5-8H2,1H3
• InChIKey: PCAQYVCTGLVRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(morpholin-2-ylmethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methyl-3-(morpholin-2-ylmethyl)quinazolin-4-one
• 别名: 5-methyl-3-(morpholin-2-ylmethyl)quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7626762
• LogD (pH = 7.4): -0.05255191
• Log P: 0.93870246
• 摩尔折射率: 74.3064 cm^3
• 极化性: 27.45119 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 0.53
• LOG S: -1.54
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2