9-methoxy-4-[(3-methoxyphenyl)methyl]-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 836238
• 分子式: C25H27NO3
• 平均质量: 389.48678
• 单一同位素质量: 389.19909373
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)OC)OCCN(C2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCOc2c(C1)cc(cc2OC)c1ccc(cc1)C
• InChI: InChI=1S/C25H27NO3/c1-18-7-9-20(10-8-18)21-14-22-17-26(11-12-29-25(22)24(15-21)28-3)16-19-5-4-6-23(13-19)27-2/h4-10,13-15H,11-12,16-17H2,1-3H3
• InChIKey: NOTCHZCISLCBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(3-methoxyphenyl)methyl]-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(3-methoxyphenyl)methyl]-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(3-methoxybenzyl)-7-(4-methylphenyl)-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): 3.3674655
• LogD (pH = 7.4): 4.9062195
• Log P: 5.155224
• 摩尔折射率: 116.8113 cm^3
• 极化性: 46.565502 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: 5.75
• LOG S: -4.61
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3