10-methoxy-5-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 690316
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1[nH]nc2c1CC(C)CC2
• InChI: InChI=1S/C20H25N3O3/c1-13-7-8-16-15(11-13)18(22-21-16)20(24)23-9-4-10-26-19-14(12-23)5-3-6-17(19)25-2/h3,5-6,13H,4,7-12H2,1-2H3,(H,21,22)
• InChIKey: PKQPNGBOYTYOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• Acid pKa: 11.241639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.406077
• LogD (pH = 7.4): 2.4061158
• Log P: 2.406178
• 摩尔折射率: 100.5371 cm^3
• 极化性: 37.734554 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.74
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2