2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

• ChemBase编号: 711913
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)CN1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H26N4O2/c25-20(14-24-11-12-26-19-8-4-1-5-15(19)13-24)21-10-9-18-16-6-2-3-7-17(16)22-23-18/h1,4-5,8H,2-3,6-7,9-14H2,(H,21,25)(H,22,23)
• InChIKey: JONIIJBAUXBYNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.217526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8218956
• LogD (pH = 7.4): 1.7690767
• Log P: 1.8149513
• 摩尔折射率: 101.9997 cm^3
• 极化性: 38.778774 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.59
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5