4-(cyclopropylmethyl)-1-[2-(4-fluoro-2-methylphenyl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 380127
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(CN(C(=O)Cc2c(cc(cc2)F)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)Cc1ccc(cc1C)F)C
• InChI: InChI=1S/C21H29FN2O2/c1-14(2)19-13-23(9-8-20(25)24(19)12-16-4-5-16)21(26)11-17-6-7-18(22)10-15(17)3/h6-7,10,14,16,19H,4-5,8-9,11-13H2,1-3H3
• InChIKey: DNBSIHUOVNBOSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[2-(4-fluoro-2-methylphenyl)acetyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[2-(4-fluoro-2-methylphenyl)acetyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(4-fluoro-2-methylphenyl)acetyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1760545
• LogD (pH = 7.4): 3.1760552
• Log P: 3.1760552
• 摩尔折射率: 100.0258 cm^3
• 极化性: 38.496426 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.83
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5