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

• ChemBase编号: 675920
• 分子式: C24H31NO4S
• 平均质量: 429.57224
• 单一同位素质量: 429.19737948
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OCC1CCCCO1)c1ccc(s1)C)C(C)C
• InChI: InChI=1S/C24H31NO4S/c1-16(2)24(26)25-9-11-28-23-19(14-25)12-18(22-8-7-17(3)30-22)13-21(23)29-15-20-6-4-5-10-27-20/h7-8,12-13,16,20H,4-6,9-11,14-15H2,1-3H3
• InChIKey: JWONQWYROJIAIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-isobutyryl-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): 4.8315835
• LogD (pH = 7.4): 4.8315835
• Log P: 4.8315835
• 摩尔折射率: 118.9688 cm^3
• 极化性: 47.41797 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: 4.55
• LOG S: -5.75
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4