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

• ChemBase编号: 670620
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)Cn1cnnn1)C1CCCCC1
• InChI: InChI=1S/C26H31N5O3/c1-33-25(20-5-3-2-4-6-20)22-11-12-24-23(15-22)17-30(13-14-34-24)26(32)21-9-7-19(8-10-21)16-31-18-27-28-29-31/h7-12,15,18,20,25H,2-6,13-14,16-17H2,1H3
• InChIKey: HWCGZSYXTFZDDI-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-ylmethyl)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-ylmethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-[4-(1H-tetrazol-1-ylmethyl)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): 3.820281
• LogD (pH = 7.4): 3.8202813
• Log P: 3.8202813
• 摩尔折射率: 143.1081 cm^3
• 极化性: 49.338673 Å^3
• 极化表面积: 82.37 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: 4.43
• LOG S: -4.8
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5