N-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 567065
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: n1n(c(c(c1C)CCC(=O)NCCN1Cc2c(OC(C1)CCCC)cccc2)C)C
• Canonical SMILES: CCCCC1CN(CCNC(=O)CCc2c(C)nn(c2C)C)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H36N4O2/c1-5-6-10-21-17-28(16-20-9-7-8-11-23(20)30-21)15-14-25-24(29)13-12-22-18(2)26-27(4)19(22)3/h7-9,11,21H,5-6,10,12-17H2,1-4H3,(H,25,29)
• InChIKey: QWCRRBFJDMFHTA-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]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.753819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4880741
• LogD (pH = 7.4): 3.1242163
• Log P: 3.473244
• 摩尔折射率: 132.6008 cm^3
• 极化性: 46.792267 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.28
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7