1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 435389
• 分子式: C24H25NO4S
• 平均质量: 423.5246
• 单一同位素质量: 423.15042929
• SMILES: c12c(c(cc(c3sccc3)c2)OC)OCCN(C(=O)CCc2c(OC)cccc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCc1ccccc1OC)c1cccs1
• InChI: InChI=1S/C24H25NO4S/c1-27-20-7-4-3-6-17(20)9-10-23(26)25-11-12-29-24-19(16-25)14-18(15-21(24)28-2)22-8-5-13-30-22/h3-8,13-15H,9-12,16H2,1-2H3
• InChIKey: OLRQXYMSULGFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: 9-methoxy-4-[3-(2-methoxyphenyl)propanoyl]-7-(2-thienyl)-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): 4.20028
• LogD (pH = 7.4): 4.20028
• Log P: 4.20028
• 摩尔折射率: 117.6415 cm^3
• 极化性: 46.757496 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.32
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4