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

• ChemBase编号: 408275
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(C(=O)C2CN(C(=O)CCN3Cc4c(OC(C3)c3ccccc3)cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-30-17-14-29-28(30)27(34)23-11-7-15-32(19-23)26(33)13-16-31-18-22-10-5-6-12-24(22)35-25(20-31)21-8-3-2-4-9-21/h2-6,8-10,12,14,17,23,25H,7,11,13,15-16,18-20H2,1H3
• InChIKey: TZDWTPRZPSGLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: (1-methyl-1H-imidazol-2-yl){1-[3-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

Provided by Chembridge

• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.33

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.6942425
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81170565
• LogD (pH = 7.4): 2.5764484
• Log P: 3.1911001
• 摩尔折射率: 135.151 cm^3
• 极化性: 52.199463 Å^3
• 极化表面积: 67.67 Å^2