N-methyl-N-[2-(morpholin-4-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: 372541
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(ncnc2COc2c(C1)cccc2)N(CCN1CCOCC1)C
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)CCN1CCOCC1
• InChI: InChI=1S/C19H24N4O2/c1-22(6-7-23-8-10-24-11-9-23)19-16-12-15-4-2-3-5-18(15)25-13-17(16)20-14-21-19/h2-5,14H,6-13H2,1H3
• InChIKey: WPPVLZONVGXCCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3793852
• LogD (pH = 7.4): 2.2791357
• Log P: 2.319203
• 摩尔折射率: 98.7908 cm^3
• 极化性: 37.19704 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4