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

• ChemBase编号: 846778
• 分子式: C23H24ClNO3S
• 平均质量: 429.95956
• 单一同位素质量: 429.11654231
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c1)OC)OCCN(C2)Cc1c(ccs1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1sccc1C)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C23H24ClNO3S/c1-15-6-9-29-22(15)14-25-7-8-28-23-17(13-25)10-16(11-21(23)27-3)19-12-18(24)4-5-20(19)26-2/h4-6,9-12H,7-8,13-14H2,1-3H3
• InChIKey: ZMHXPLVPBVKBMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-[(3-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-[(3-methyl-2-thienyl)methyl]-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): 3.3891711
• LogD (pH = 7.4): 5.121365
• Log P: 5.6721497
• 摩尔折射率: 118.506 cm^3
• 极化性: 47.001934 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: 5.64
• LOG S: -5.38
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3