10-methoxy-N-(1-methyl-1H-indazol-6-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide

• ChemBase编号: 623063
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N1Cc2c(OCCC1)c(OC)ccc2)Nc1cc2n(ncc2cc1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C20H22N4O3/c1-23-17-11-16(8-7-14(17)12-21-23)22-20(25)24-9-4-10-27-19-15(13-24)5-3-6-18(19)26-2/h3,5-8,11-12H,4,9-10,13H2,1-2H3,(H,22,25)
• InChIKey: PJKKNFUEDXSBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-N-(1-methyl-1H-indazol-6-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carboxamide
• IUPAC传统名: 10-methoxy-N-(1-methylindazol-6-yl)-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxamide
• 别名: 10-methoxy-N-(1-methyl-1H-indazol-6-yl)-3,4-dihydro-2H-1,5-benzoxazocine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.96059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.069051
• LogD (pH = 7.4): 2.0690649
• Log P: 2.069066
• 摩尔折射率: 115.0576 cm^3
• 极化性: 39.99381 Å^3
• 极化表面积: 68.62 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: 2.39
• LOG S: -3.91
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2