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

• ChemBase编号: 673667
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: n1(nnnc1)c1cc(C(=O)N2Cc3cc(C(C4CCCCC4)OC)ccc3OCC2)ccn1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1ccnc(c1)n1cnnn1)C1CCCCC1
• InChI: InChI=1S/C24H28N6O3/c1-32-23(17-5-3-2-4-6-17)18-7-8-21-20(13-18)15-29(11-12-33-21)24(31)19-9-10-25-22(14-19)30-16-26-27-28-30/h7-10,13-14,16-17,23H,2-6,11-12,15H2,1H3
• InChIKey: AWPJCSOCHUZHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[cyclohexyl(methoxy)methyl]-4-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[cyclohexyl(methoxy)methyl]-4-[2-(1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[cyclohexyl(methoxy)methyl]-4-[2-(1H-tetrazol-1-yl)isonicotinoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1305513
• LogD (pH = 7.4): 3.1305516
• Log P: 3.1305516
• 摩尔折射率: 126.1104 cm^3
• 极化性: 46.711548 Å^3
• 极化表面积: 95.26 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: 8
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.22
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 4