4-cyclopentyl-7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 519051
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: c12c(c(cc(c3c(OC)cccc3OC)c2)OC)OCCN(C1)C1CCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C1CCCC1)c1c(OC)cccc1OC
• InChI: InChI=1S/C23H29NO4/c1-25-19-9-6-10-20(26-2)22(19)16-13-17-15-24(18-7-4-5-8-18)11-12-28-23(17)21(14-16)27-3/h6,9-10,13-14,18H,4-5,7-8,11-12,15H2,1-3H3
• InChIKey: KFTBJDQWBRLVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-7-(2,6-dimethoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-cyclopentyl-7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-cyclopentyl-7-(2,6-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): 1.4034843
• LogD (pH = 7.4): 3.1756387
• Log P: 4.11436
• 摩尔折射率: 110.0339 cm^3
• 极化性: 44.318905 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: 4.21
• LOG S: -3.67
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 2