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

• ChemBase编号: 736118
• 分子式: C22H23NO3S
• 平均质量: 381.48792
• 单一同位素质量: 381.1398646
• SMILES: c12c(c(cc(c1)c1cc(OC)ccc1)OC)OCCN(C2)Cc1cscc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cscc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H23NO3S/c1-24-20-5-3-4-17(11-20)18-10-19-14-23(13-16-6-9-27-15-16)7-8-26-22(19)21(12-18)25-2/h3-6,9-12,15H,7-8,13-14H2,1-2H3
• InChIKey: ARLYCOCSAXJGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(3-methoxyphenyl)-4-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(3-methoxyphenyl)-4-(thiophen-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(3-methoxyphenyl)-4-(3-thienylmethyl)-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): 2.625066
• LogD (pH = 7.4): 4.1689544
• Log P: 4.422244
• 摩尔折射率: 108.8759 cm^3
• 极化性: 43.396564 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.94
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3