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

• ChemBase编号: 492048
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2Cc3cc(C(C4CCCCC4)OC)ccc3OCC2)n(ncc1)C
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)c1ccnn1C)C1CCCCC1
• InChI: InChI=1S/C22H29N3O3/c1-24-19(10-11-23-24)22(26)25-12-13-28-20-9-8-17(14-18(20)15-25)21(27-2)16-6-4-3-5-7-16/h8-11,14,16,21H,3-7,12-13,15H2,1-2H3
• InChIKey: VCHQNNMXDHSEHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0641887
• LogD (pH = 7.4): 3.0642033
• Log P: 3.0642035
• 摩尔折射率: 119.7998 cm^3
• 极化性: 41.495102 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.49
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3