7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 675002
• 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)OCC1COCC1)OCCN(C2)Cc1cscc1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1COCC1)Cc1cscc1
• InChI: InChI=1S/C26H29NO3S/c1-19-4-2-3-5-24(19)22-12-23-15-27(14-20-7-11-31-18-20)8-10-29-26(23)25(13-22)30-17-21-6-9-28-16-21/h2-5,7,11-13,18,21H,6,8-10,14-17H2,1H3
• InChIKey: XQBGSXVJMPTOFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-4-(3-thienylmethyl)-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): 3.2966125
• LogD (pH = 7.4): 4.8503304
• Log P: 5.112112
• 摩尔折射率: 126.0476 cm^3
• 极化性: 49.977448 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.0
• LOG S: -5.11
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 6