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

• ChemBase编号: 599895
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: N1(C(=O)C2OCCC2)Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)C1CCCO1)C1CCCCC1
• InChI: InChI=1S/C22H31NO4/c1-25-21(16-6-3-2-4-7-16)17-9-10-19-18(14-17)15-23(11-13-27-19)22(24)20-8-5-12-26-20/h9-10,14,16,20-21H,2-8,11-13,15H2,1H3
• InChIKey: ASRWFSDUJQGYKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.886457
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3058
• LogD (pH = 7.4): 3.3058
• Log P: 3.3058
• 摩尔折射率: 104.0881 cm^3
• 极化性: 40.86887 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -2.95
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3