1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 564994
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: n1c(oc2c1cccc2)C1CCN(C(=O)CN2Cc3c(OC(C2)C)cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C25H29N3O4/c1-17-14-27(15-19-7-8-20(30-2)13-23(19)31-17)16-24(29)28-11-9-18(10-12-28)25-26-21-5-3-4-6-22(21)32-25/h3-8,13,17-18H,9-12,14-16H2,1-2H3
• InChIKey: PRIDTNGVOJJUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 4-{2-[4-(1,3-benzoxazol-2-yl)-1-piperidinyl]-2-oxoethyl}-8-methoxy-2-methyl-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): 1.6194723
• LogD (pH = 7.4): 2.6451561
• Log P: 2.7021294
• 摩尔折射率: 120.5791 cm^3
• 极化性: 48.142715 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.35
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3