1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 491749
• 分子式: C24H24ClNO3S
• 平均质量: 441.97026
• 单一同位素质量: 441.11654231
• SMILES: N1(C(=O)C(C)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCc2cscc2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCc2ccsc2)c2c(c1)CN(CCO2)C(=O)C(C)C
• InChI: InChI=1S/C24H24ClNO3S/c1-16(2)24(27)26-7-8-28-23-20(13-26)10-19(18-4-3-5-21(25)11-18)12-22(23)29-14-17-6-9-30-15-17/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3
• InChIKey: CLECOCPVBFECSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-(thiophen-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 7-(3-chlorophenyl)-4-isobutyryl-9-(3-thienylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.6543765
• LogD (pH = 7.4): 5.6543765
• Log P: 5.6543765
• 摩尔折射率: 120.6901 cm^3
• 极化性: 47.930325 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.52
• LOG S: -6.32
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4