7-[cyclohexyl(methoxy)methyl]-4-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 335633
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: n1(nnnc1)c1ccc(C(=O)N2Cc3cc(C(C4CCCCC4)OC)ccc3OCC2)cc1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)n1cnnn1)C1CCCCC1
• InChI: InChI=1S/C25H29N5O3/c1-32-24(18-5-3-2-4-6-18)20-9-12-23-21(15-20)16-29(13-14-33-23)25(31)19-7-10-22(11-8-19)30-17-26-27-28-30/h7-12,15,17-18,24H,2-6,13-14,16H2,1H3
• InChIKey: SJECJEIINPUPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[cyclohexyl(methoxy)methyl]-4-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[cyclohexyl(methoxy)methyl]-4-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-[4-(1H-tetrazol-1-yl)benzoyl]-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): 3.7537663
• LogD (pH = 7.4): 3.7537665
• Log P: 3.7537665
• 摩尔折射率: 127.9538 cm^3
• 极化性: 48.24604 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.92
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4