10-methoxy-5-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 624046
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2nnc(N3Cc4c(OCCC3)c(OC)ccc4)cc2)n(ccn1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C19H21N5O2/c1-23-11-9-20-19(23)15-7-8-17(22-21-15)24-10-4-12-26-18-14(13-24)5-3-6-16(18)25-2/h3,5-9,11H,4,10,12-13H2,1-2H3
• InChIKey: GFCHCAHENVAGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-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): 2.2897766
• LogD (pH = 7.4): 2.2916727
• Log P: 2.2916968
• 摩尔折射率: 111.523 cm^3
• 极化性: 37.95698 Å^3
• 极化表面积: 65.3 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.55
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 3