7-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 675426
• 分子式: C26H29NO3S
• 平均质量: 435.57836
• 单一同位素质量: 435.18681479
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)OC1CCOC1)OCCN(C2)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCOc2c(C1)cc(cc2OC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C26H29NO3S/c1-18-5-3-4-6-24(18)20-13-21-15-27(16-23-8-7-19(2)31-23)10-12-29-26(21)25(14-20)30-22-9-11-28-17-22/h3-8,13-14,22H,9-12,15-17H2,1-2H3
• InChIKey: QUOHWGHRWLLVKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methyl]-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-4-[(5-methylthiophen-2-yl)methyl]-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-4-[(5-methyl-2-thienyl)methyl]-9-(tetrahydro-3-furanyloxy)-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): 3.5350354
• LogD (pH = 7.4): 5.25611
• Log P: 5.7728634
• 摩尔折射率: 125.9044 cm^3
• 极化性: 49.897793 Å^3
• 极化表面积: 30.93 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: 4
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.27
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5