N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 529764
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCCN2Cc3c(OC(C2)CC)ccc(c3)OC)cc1
• Canonical SMILES: CCC1CN(CCNC(=O)c2ccc(cc2)Cn2cnnn2)Cc2c(O1)ccc(c2)OC
• InChI: InChI=1S/C23H28N6O3/c1-3-20-15-28(14-19-12-21(31-2)8-9-22(19)32-20)11-10-24-23(30)18-6-4-17(5-7-18)13-29-16-25-26-27-29/h4-9,12,16,20H,3,10-11,13-15H2,1-2H3,(H,24,30)
• InChIKey: VNZWVULJBODGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[2-(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.013996
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8286005
• LogD (pH = 7.4): 2.1986625
• Log P: 2.3468487
• 摩尔折射率: 134.6542 cm^3
• 极化性: 46.06678 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.8
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6