2-{2-[(1,4-dithiepan-6-yl)amino]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 509186
• 分子式: C15H19N3OS2
• 平均质量: 321.46086
• 单一同位素质量: 321.09695424
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC1CSCCSC1
• Canonical SMILES: O=c1[nH]c(CCNC2CSCCSC2)nc2c1cccc2
• InChI: InChI=1S/C15H19N3OS2/c19-15-12-3-1-2-4-13(12)17-14(18-15)5-6-16-11-9-20-7-8-21-10-11/h1-4,11,16H,5-10H2,(H,17,18,19)
• InChIKey: PYUQCXLMUQPQRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1,4-dithiepan-6-yl)amino]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[2-(1,4-dithiepan-6-ylamino)ethyl]-3H-quinazolin-4-one
• 别名: 2-[2-(1,4-dithiepan-6-ylamino)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.975174
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6135948
• LogD (pH = 7.4): -0.22394851
• Log P: 1.1233965
• 摩尔折射率: 92.583 cm^3
• 极化性: 34.792076 Å^3
• 极化表面积: 53.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.69
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4