1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one

• ChemBase编号: 575964
• 分子式: C28H24ClNO4
• 平均质量: 473.94746
• 单一同位素质量: 473.13938593
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)OCc2occc2)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)OCc1ccco1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C28H24ClNO4/c29-24-9-4-8-21(16-24)22-15-23-18-30(27(31)14-20-6-2-1-3-7-20)11-13-33-28(23)26(17-22)34-19-25-10-5-12-32-25/h1-10,12,15-17H,11,13-14,18-19H2
• InChIKey: DNMFREOVMQRNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(furan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 7-(3-chlorophenyl)-9-(2-furylmethoxy)-4-(phenylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.524999
• LogD (pH = 7.4): 5.524999
• Log P: 5.524999
• 摩尔折射率: 131.4957 cm^3
• 极化性: 52.058685 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.95
• LOG S: -6.91
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6