6-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

• ChemBase编号: 647464
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c12c(c(c3c(n1)CCC3)C(=O)NCCC1OCCN(C1)C)c(no2)C
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C18H24N4O3/c1-11-15-16(13-4-3-5-14(13)20-18(15)25-21-11)17(23)19-7-6-12-10-22(2)8-9-24-12/h12H,3-10H2,1-2H3,(H,19,23)
• InChIKey: SPLBLZTVMGPXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• 别名: 3-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.226969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1802865
• LogD (pH = 7.4): 0.30439714
• Log P: 0.51361763
• 摩尔折射率: 94.2766 cm^3
• 极化性: 35.924118 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.21
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4