6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 500688
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C27H30N4O4/c1-34-21-6-4-5-20(13-21)14-30-15-22(35-18-19-9-10-19)16-31(17-25(30)32)27(33)24-8-3-2-7-23(24)26-28-11-12-29-26/h2-8,11-13,19,22H,9-10,14-18H2,1H3,(H,28,29)
• InChIKey: DJTAOPDSBBZCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-(3-methoxybenzyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 12.353926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9191225
• LogD (pH = 7.4): 2.4656503
• Log P: 2.484577
• 摩尔折射率: 142.4489 cm^3
• 极化性: 51.214565 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.82
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7