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

• ChemBase编号: 334428
• 分子式: C28H30ClNO6
• 平均质量: 511.9939
• 单一同位素质量: 511.17616537
• SMILES: N1(C(=O)c2oc(cc2)COC)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1cccc(c1)Cl
• InChI: InChI=1S/C28H30ClNO6/c1-32-17-24-8-9-25(36-24)28(31)30-10-12-34-27-21(16-30)13-20(19-5-4-6-22(29)14-19)15-26(27)35-18-23-7-2-3-11-33-23/h4-6,8-9,13-15,23H,2-3,7,10-12,16-18H2,1H3
• InChIKey: ONNZAILPASZTGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.479296
• LogD (pH = 7.4): 4.479296
• Log P: 4.479296
• 摩尔折射率: 137.132 cm^3
• 极化性: 53.972343 Å^3
• 极化表面积: 70.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.25
• LOG S: -6.09
• 极化表面积: 70.37 Å^2
• 可自由旋转的化学键: 6