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

• ChemBase编号: 840287
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=c1[nH]c(NCC(N2CCOCC2)(C)C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H26N4O3/c1-20(2,24-7-9-26-10-8-24)13-21-19-22-16-12-27-17-6-4-3-5-14(17)11-15(16)18(25)23-19/h3-6H,7-13H2,1-2H3,(H2,21,22,23,25)
• InChIKey: BTDHCVKEDCDWSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.019931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3092502
• LogD (pH = 7.4): 1.4063165
• Log P: 1.479434
• 摩尔折射率: 103.6915 cm^3
• 极化性: 39.65622 Å^3
• 极化表面积: 75.19 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: 2
• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 4