7-(3-chlorophenyl)-4-cyclobutanecarbonyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 778550
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: N1(C(=O)C2CCC2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C1CCC1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClNO3/c1-25-19-12-16(15-6-3-7-18(22)11-15)10-17-13-23(8-9-26-20(17)19)21(24)14-4-2-5-14/h3,6-7,10-12,14H,2,4-5,8-9,13H2,1H3
• InChIKey: MCGMIZBIPTWXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-cyclobutanecarbonyl-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3-chlorophenyl)-4-cyclobutanecarbonyl-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3-chlorophenyl)-4-(cyclobutylcarbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.67
• 极化表面积: 38.77 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1303043
• LogD (pH = 7.4): 4.1303043
• Log P: 4.1303043
• 摩尔折射率: 101.7705 cm^3
• 极化性: 40.80464 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3