1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 633713
• 分子式: C23H22ClNO4S
• 平均质量: 443.94308
• 单一同位素质量: 443.09580687
• SMILES: c12c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCCN(C(=O)Cc2cscc2)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1ccsc1)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C23H22ClNO4S/c1-27-20-4-3-18(24)12-19(20)16-10-17-13-25(22(26)9-15-5-8-30-14-15)6-7-29-23(17)21(11-16)28-2/h3-5,8,10-12,14H,6-7,9,13H2,1-2H3
• InChIKey: ZVORZECUJRZVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(5-chloro-2-methoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 7-(5-chloro-2-methoxyphenyl)-9-methoxy-4-(3-thienylacetyl)-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): 4.36305
• LogD (pH = 7.4): 4.36305
• Log P: 4.36305
• 摩尔折射率: 118.0612 cm^3
• 极化性: 46.77263 Å^3
• 极化表面积: 48.0 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: 4.15
• LOG S: -5.53
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3