7-(3-chlorophenyl)-9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 466516
• 分子式: C23H22ClNO5
• 平均质量: 427.87748
• 单一同位素质量: 427.11865049
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OC)c1cccc(c1)Cl
• InChI: InChI=1S/C23H22ClNO5/c1-27-14-19-6-7-20(30-19)23(26)25-8-9-29-22-17(13-25)10-16(12-21(22)28-2)15-4-3-5-18(24)11-15/h3-7,10-12H,8-9,13-14H2,1-2H3
• InChIKey: UZGHSEXSGMJFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-9-methoxy-4-[5-(methoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-9-methoxy-4-[5-(methoxymethyl)-2-furoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6161385
• LogD (pH = 7.4): 3.6161385
• Log P: 3.6161385
• 摩尔折射率: 114.2763 cm^3
• 极化性: 44.79749 Å^3

Provided by Chembridge

• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.59