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

• ChemBase编号: 461614
• 分子式: C28H31NO4S
• 平均质量: 477.61504
• 单一同位素质量: 477.19737948
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCCN(C(=O)Cc2ccccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C)Cc1ccccc1
• InChI: InChI=1S/C28H31NO4S/c1-20-10-11-26(34-20)22-16-23-18-29(27(30)15-21-7-3-2-4-8-21)12-14-32-28(23)25(17-22)33-19-24-9-5-6-13-31-24/h2-4,7-8,10-11,16-17,24H,5-6,9,12-15,18-19H2,1H3
• InChIKey: BCEASEXLCFTDQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-phenylethanone
• 别名: 7-(5-methyl-2-thienyl)-4-(phenylacetyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.422401
• LogD (pH = 7.4): 5.422401
• Log P: 5.422401
• 摩尔折射率: 134.4893 cm^3
• 极化性: 53.331367 Å^3
• 极化表面积: 48.0 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: 5.45
• LOG S: -7.13
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6