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

• ChemBase编号: 842738
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)CN2Cc3c(OC(C2)C)cc(cc3)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)N1CCCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C25H30N4O4/c1-18-15-27(16-19-8-9-20(31-2)14-23(19)32-18)17-24(30)28-10-5-11-29(13-12-28)25-26-21-6-3-4-7-22(21)33-25/h3-4,6-9,14,18H,5,10-13,15-17H2,1-2H3
• InChIKey: MTQSSIPNTHLQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-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)-1,4-diazepan-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)-1,4-diazepan-1-yl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7627302
• LogD (pH = 7.4): 2.741668
• Log P: 2.7918122
• 摩尔折射率: 125.2295 cm^3
• 极化性: 49.27747 Å^3
• 极化表面积: 71.28 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: 3.64
• LOG S: -3.19
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 3