1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 384641
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)CCN2Cc3c(OC(C2)C)cccc3)CCC1
• Canonical SMILES: CC1CN(CCC(=O)N2CCCC(C2)c2nc3c([nH]2)cccc3)Cc2c(O1)cccc2
• InChI: InChI=1S/C25H30N4O2/c1-18-15-28(16-19-7-2-5-11-23(19)31-18)14-12-24(30)29-13-6-8-20(17-29)25-26-21-9-3-4-10-22(21)27-25/h2-5,7,9-11,18,20H,6,8,12-17H2,1H3,(H,26,27)
• InChIKey: YBYYNOVPGPMZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-{3-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 11.7276945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2670608
• LogD (pH = 7.4): 2.2335756
• Log P: 3.1923594
• 摩尔折射率: 120.9067 cm^3
• 极化性: 48.306038 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4