4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)butan-1-one

• ChemBase编号: 597284
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(n(nnn1)CCCC(=O)N1Cc2c(OCC1)cccc2)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H30N6O2/c1-17-8-11-25(12-9-17)16-20-22-23-24-27(20)10-4-7-21(28)26-13-14-29-19-6-3-2-5-18(19)15-26/h2-3,5-6,17H,4,7-16H2,1H3
• InChIKey: LBYJAZUOGYCYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)butan-1-one
• IUPAC传统名: 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butan-1-one
• 别名: 4-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.10810365
• LogD (pH = 7.4): 1.4189718
• Log P: 1.5440038
• 摩尔折射率: 124.3563 cm^3
• 极化性: 42.7293 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.2
• LOG S: -1.98
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6