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

• ChemBase编号: 446044
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c12c(c(cc(c2)c2nc(OC)ccc2)OC)OCCN(C1)C(C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(C)C)c1cccc(n1)OC
• InChI: InChI=1S/C19H24N2O3/c1-13(2)21-8-9-24-19-15(12-21)10-14(11-17(19)22-3)16-6-5-7-18(20-16)23-4/h5-7,10-11,13H,8-9,12H2,1-4H3
• InChIKey: PYMLCDKLPBNGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(propan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-isopropyl-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-isopropyl-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): 1.1682658
• LogD (pH = 7.4): 2.901103
• Log P: 3.4533477
• 摩尔折射率: 94.1095 cm^3
• 极化性: 37.95091 Å^3
• 极化表面积: 43.82 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: 3.97
• LOG S: -2.85
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 1