3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 218129
• 分子式: C19H16ClN3O
• 平均质量: 337.80284
• 单一同位素质量: 337.09818983
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CCn1c(C)nc3c(c1=O)cccc3)c[nH]2
• InChI: InChI=1S/C19H16ClN3O/c1-12-22-18-5-3-2-4-15(18)19(24)23(12)9-8-13-11-21-17-7-6-14(20)10-16(13)17/h2-7,10-11,21H,8-9H2,1H3
• InChIKey: LMSKQFZPGYWUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-methylquinazolin-4-one

登记号

• PubChem SID: 164274039
• PubChem CID: 16408107

理论计算性质

• Log P: 3.7130575
• 摩尔折射率: 97.5455 cm^3
• 极化性: 37.16319 Å^3
• 极化表面积: 48.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.040413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7098696
• LogD (pH = 7.4): 3.7130172

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds