4-(adamantan-2-yl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 854668
• 分子式: C28H35NO4
• 平均质量: 449.5818
• 单一同位素质量: 449.25660861
• SMILES: N1(C2C3CC4CC2CC(C3)C4)Cc2c(c(cc(c3c(c(OC)ccc3)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1C2CC3CC1CC(C2)C3)c1cccc(c1OC)OC
• InChI: InChI=1S/C28H35NO4/c1-30-24-6-4-5-23(28(24)32-3)19-14-22-16-29(7-8-33-27(22)25(15-19)31-2)26-20-10-17-9-18(12-20)13-21(26)11-17/h4-6,14-15,17-18,20-21,26H,7-13,16H2,1-3H3
• InChIKey: NFNXCXUCHQOOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(adamantan-2-yl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(adamantan-2-yl)-7-(2,3-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2-adamantyl)-7-(2,3-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6068618
• LogD (pH = 7.4): 3.0290332
• Log P: 4.9354606
• 摩尔折射率: 129.0709 cm^3
• 极化性: 52.072258 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.61
• LOG S: -4.62
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2