1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 616629
• 分子式: C26H28N2O3S
• 平均质量: 448.57712
• 单一同位素质量: 448.18206377
• SMILES: N1(C(=O)CN2Cc3c(OC(c4cscc4)C2)cccc3)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)CN1CC(Oc2c(C1)cccc2)c1cscc1
• InChI: InChI=1S/C26H28N2O3S/c1-30-24-11-5-3-8-21(24)22-9-6-13-28(22)26(29)17-27-15-19-7-2-4-10-23(19)31-25(16-27)20-12-14-32-18-20/h2-5,7-8,10-12,14,18,22,25H,6,9,13,15-17H2,1H3
• InChIKey: UGQNOPFCFCISRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-[2-(2-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2-(3-thienyl)-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): 3.037221
• LogD (pH = 7.4): 4.214661
• Log P: 4.3008876
• 摩尔折射率: 126.4707 cm^3
• 极化性: 49.19872 Å^3
• 极化表面积: 42.01 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: 4.68
• LOG S: -5.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4