(4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}morpholin-2-yl)methanamine

• ChemBase编号: 435326
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)N1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H22N4O2/c1-12-20-16-11-24-17-5-3-2-4-13(17)8-15(16)18(21-12)22-6-7-23-14(9-19)10-22/h2-5,14H,6-11,19H2,1H3
• InChIKey: DURAMUULQWEHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}morpholin-2-yl)methanamine
• 别名: 1-[4-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)morpholin-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9663514
• LogD (pH = 7.4): 0.4609661
• Log P: 2.1504393
• 摩尔折射率: 93.0161 cm^3
• 极化性: 35.280365 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.33
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 2