N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 498484
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(ncc(nc1)C)C(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)c2cnc(cn2)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-3-4-8-18-15-25(14-17-7-5-6-9-20(17)27-18)11-10-22-21(26)19-13-23-16(2)12-24-19/h5-7,9,12-13,18H,3-4,8,10-11,14-15H2,1-2H3,(H,22,26)
• InChIKey: WOPNYCCDZWQVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.857413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70605606
• LogD (pH = 7.4): 2.1733792
• Log P: 2.371594
• 摩尔折射率: 105.2095 cm^3
• 极化性: 40.779587 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.39
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5