6-chloro-8-methyl-3-(morpholin-2-ylmethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 647590
• 分子式: C14H16ClN3O2
• 平均质量: 293.74874
• 单一同位素质量: 293.09310445
• SMILES: c12c(=O)n(cnc1c(cc(c2)Cl)C)CC1OCCNC1
• Canonical SMILES: Clc1cc(C)c2c(c1)c(=O)n(cn2)CC1CNCCO1
• InChI: InChI=1S/C14H16ClN3O2/c1-9-4-10(15)5-12-13(9)17-8-18(14(12)19)7-11-6-16-2-3-20-11/h4-5,8,11,16H,2-3,6-7H2,1H3
• InChIKey: GCNBUGJSTOVGAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-8-methyl-3-(morpholin-2-ylmethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-chloro-8-methyl-3-(morpholin-2-ylmethyl)quinazolin-4-one
• 别名: 6-chloro-8-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): -1.1587329
• LogD (pH = 7.4): 0.5514915
• Log P: 1.5427471
• 摩尔折射率: 79.1112 cm^3
• 极化性: 29.354229 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: 1.28
• LOG S: -2.43
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2