4-cyclopropanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 526572
• 分子式: C24H29NO4S
• 平均质量: 427.55636
• 单一同位素质量: 427.18172941
• SMILES: N1(C(=O)C2CC2)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C)C1CC1
• InChI: InChI=1S/C24H29NO4S/c1-16-5-8-22(30-16)18-12-19-14-25(24(26)17-6-7-17)9-11-28-23(19)21(13-18)29-15-20-4-2-3-10-27-20/h5,8,12-13,17,20H,2-4,6-7,9-11,14-15H2,1H3
• InChIKey: SQJRXLFCFHXKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopropanecarbonyl-7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclopropylcarbonyl)-7-(5-methyl-2-thienyl)-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): 4.3678575
• LogD (pH = 7.4): 4.3678575
• Log P: 4.3678575
• 摩尔折射率: 117.1666 cm^3
• 极化性: 46.690247 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.81
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5