3-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutyl]-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase编号: 222406
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: n1n(c(=O)c2c(n1)cccc2)CCCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H24N4O4/c1-29-19-12-15-9-11-25(14-16(15)13-20(19)30-2)21(27)8-5-10-26-22(28)17-6-3-4-7-18(17)23-24-26/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3
• InChIKey: VMJSDBRFAUCQKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-oxobutyl]-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC传统名: 3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,2,3-benzotriazin-4-one

登记号

• PubChem SID: 164278316
• PubChem CID: 39378063

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1057458
• LogD (pH = 7.4): 3.105746
• Log P: 3.1057463
• 摩尔折射率: 116.081 cm^3
• 极化性: 42.128555 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds