6-[4-(3-methoxypropyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 637724
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C21H27N3O3/c1-26-12-4-5-15-8-10-24(11-9-15)21-22-18-14-27-19-7-3-2-6-16(19)13-17(18)20(25)23-21/h2-3,6-7,15H,4-5,8-14H2,1H3,(H,22,23,25)
• InChIKey: CJWHHNKOFGEGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-methoxypropyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-[4-(3-methoxypropyl)piperidin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-[4-(3-methoxypropyl)piperidin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.977836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4410243
• LogD (pH = 7.4): 2.4664967
• Log P: 2.4770849
• 摩尔折射率: 105.4081 cm^3
• 极化性: 39.966515 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.29
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5