2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one

• ChemBase编号: 845607
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12n(nc(n1)CC(=O)N1Cc3c(OCCC1)c(OC)ccc3)c(cc(n2)C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C20H23N5O3/c1-13-10-14(2)25-20(21-13)22-17(23-25)11-18(26)24-8-5-9-28-19-15(12-24)6-4-7-16(19)27-3/h4,6-7,10H,5,8-9,11-12H2,1-3H3
• InChIKey: QLZYTKCCMDIINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)ethanone
• 别名: 5-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.004208
• LogD (pH = 7.4): 2.0042086
• Log P: 2.0042086
• 摩尔折射率: 116.3656 cm^3
• 极化性: 39.390198 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3