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

• ChemBase编号: 835975
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)CC1CC=CCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CC1CCC=CC1)c1cccc(n1)OC
• InChI: InChI=1S/C23H28N2O3/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/h3-4,6,9-10,13-14,17H,5,7-8,11-12,15-16H2,1-2H3
• InChIKey: PRDHFNUBDIGVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohex-3-en-1-ylmethyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(cyclohex-3-en-1-ylmethyl)-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-cyclohexen-1-ylmethyl)-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): 1.4570471
• LogD (pH = 7.4): 3.1816344
• Log P: 4.4323263
• 摩尔折射率: 111.8037 cm^3
• 极化性: 44.35889 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: 5.3
• LOG S: -4.23
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3