1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 521260
• 分子式: C30H30N2O5S
• 平均质量: 530.6346
• 单一同位素质量: 530.18754307
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC1CCOC1)OCCN(C(=O)CCc1c(OC)cccc1)C2
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C30H30N2O5S/c1-34-25-8-4-2-6-20(25)10-11-28(33)32-13-15-36-29-22(18-32)16-21(17-26(29)37-23-12-14-35-19-23)30-31-24-7-3-5-9-27(24)38-30/h2-9,16-17,23H,10-15,18-19H2,1H3
• InChIKey: HTWOWFRXGJMTJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[7-(1,3-benzothiazol-2-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[3-(2-methoxyphenyl)propanoyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8419847
• LogD (pH = 7.4): 4.8421273
• Log P: 4.842129
• 摩尔折射率: 155.3978 cm^3
• 极化性: 58.213863 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.52
• LOG S: -6.05
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6