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

• ChemBase编号: 456925
• 分子式: C23H25NO4S
• 平均质量: 411.5139
• 单一同位素质量: 411.15042929
• SMILES: c12c(c(cc(c1)c1cc(c(cc1)OC)OC)OC)OCCN(C2)Cc1cscc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cscc1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO4S/c1-25-20-5-4-17(11-21(20)26-2)18-10-19-14-24(13-16-6-9-29-15-16)7-8-28-23(19)22(12-18)27-3/h4-6,9-12,15H,7-8,13-14H2,1-3H3
• InChIKey: ZMKFVMNSZXSTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,4-dimethoxyphenyl)-9-methoxy-4-(3-thienylmethyl)-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): 2.4781988
• LogD (pH = 7.4): 4.016194
• Log P: 4.264573
• 摩尔折射率: 115.3391 cm^3
• 极化性: 45.901978 Å^3
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.72
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 3