1-(2-chloro-5-methylbenzoyl)-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 670428
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(C(CN(C(=O)c2c(ccc(c2)C)Cl)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cc(C)ccc1Cl)C
• InChI: InChI=1S/C20H27ClN2O2/c1-13(2)18-12-22(9-8-19(24)23(18)11-15-5-6-15)20(25)16-10-14(3)4-7-17(16)21/h4,7,10,13,15,18H,5-6,8-9,11-12H2,1-3H3
• InChIKey: GFVXYYRWAYKAEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-methylbenzoyl)-4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-chloro-5-methylbenzoyl)-4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(2-chloro-5-methylbenzoyl)-4-(cyclopropylmethyl)-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): 3.6572318
• LogD (pH = 7.4): 3.6572325
• Log P: 3.6572325
• 摩尔折射率: 100.5628 cm^3
• 极化性: 38.66307 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.57
• LOG S: -4.89
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4