N-[2-(pyrrolidin-1-yl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 442255
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12Cc3c(OCc2ncnc1NCCN1CCCC1)cccc3
• Canonical SMILES: C1CCN(C1)CCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H22N4O/c1-2-6-17-14(5-1)11-15-16(12-23-17)20-13-21-18(15)19-7-10-22-8-3-4-9-22/h1-2,5-6,13H,3-4,7-12H2,(H,19,20,21)
• InChIKey: HGMMTFJTAHFJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidin-1-yl)ethyl]-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-[2-(pyrrolidin-1-yl)ethyl]-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-(2-pyrrolidin-1-ylethyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.671204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57878
• LogD (pH = 7.4): 1.1738071
• Log P: 2.3082352
• 摩尔折射率: 93.0225 cm^3
• 极化性: 34.663116 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.81
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4