N-[3-(morpholin-4-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 700295
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12Cc3c(OCc2ncnc1NCCCN1CCOCC1)cccc3
• Canonical SMILES: O1CCN(CC1)CCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H24N4O2/c1-2-5-18-15(4-1)12-16-17(13-25-18)21-14-22-19(16)20-6-3-7-23-8-10-24-11-9-23/h1-2,4-5,14H,3,6-13H2,(H,20,21,22)
• InChIKey: OMDXRCRQMWQVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-(3-morpholin-4-ylpropyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.38
• 极化表面积: 59.51 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.561934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23965198
• LogD (pH = 7.4): 1.6017293
• Log P: 1.7438968
• 摩尔折射率: 99.4214 cm^3
• 极化性: 37.197487 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5