2-methyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 778918
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-29-25(21-12-6-7-13-22(21)28-29)26(31)27-15-16-30-17-20-11-5-8-14-23(20)32-24(18-30)19-9-3-2-4-10-19/h2-5,8-11,14,24H,6-7,12-13,15-18H2,1H3,(H,27,31)
• InChIKey: CKDXYIQQOXSOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 2-methyl-N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.036683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0359058
• LogD (pH = 7.4): 3.6244814
• Log P: 3.9197552
• 摩尔折射率: 137.2811 cm^3
• 极化性: 48.079674 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -6.52
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5