7-chloro-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 343218
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C21H21ClN2O3/c1-14-19(23-21(27-14)15-3-6-18(25-2)7-4-15)13-24-9-10-26-20-8-5-17(22)11-16(20)12-24/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: NSVFXBWYCUUVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]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): 3.463406
• LogD (pH = 7.4): 3.990668
• Log P: 4.003988
• 摩尔折射率: 115.414 cm^3
• 极化性: 41.148113 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -3.86
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3