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

• ChemBase编号: 451110
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: c12c(c(cc(c2)c2cc(c(cc2)OC)OC)OC)OCCN(C1)C1CCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H29NO4/c1-25-20-9-8-16(13-21(20)26-2)17-12-18-15-24(19-6-4-5-7-19)10-11-28-23(18)22(14-17)27-3/h8-9,12-14,19H,4-7,10-11,15H2,1-3H3
• InChIKey: DNMXIHXUBMMSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-7-(3,4-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopentyl-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-cyclopentyl-7-(3,4-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): 1.2847538
• LogD (pH = 7.4): 3.0443923
• Log P: 4.11436
• 摩尔折射率: 110.0339 cm^3
• 极化性: 44.312447 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: 4.98
• LOG S: -3.54
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2