4-(cyclohexylmethyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 432553
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)CC1CCCCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC1CCCCC1)c1cccc(n1)OC
• InChI: InChI=1S/C23H30N2O3/c1-26-21-14-18(20-9-6-10-22(24-20)27-2)13-19-16-25(11-12-28-23(19)21)15-17-7-4-3-5-8-17/h6,9-10,13-14,17H,3-5,7-8,11-12,15-16H2,1-2H3
• InChIKey: UHOZLMKFRNUIPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclohexylmethyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(cyclohexylmethyl)-9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8360829
• LogD (pH = 7.4): 3.5662315
• Log P: 4.794248
• 摩尔折射率: 110.6871 cm^3
• 极化性: 44.595703 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 5.78
• LOG S: -4.37
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3