1-(cyclopropylmethyl)-4-(2-methoxy-5-methylbenzoyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 505342
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(c1c(ccc(c1)C)OC)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCN(C(C1)C(C)C)CC1CC1)C
• InChI: InChI=1S/C21H32N2O2/c1-15(2)19-14-23(11-5-10-22(19)13-17-7-8-17)21(24)18-12-16(3)6-9-20(18)25-4/h6,9,12,15,17,19H,5,7-8,10-11,13-14H2,1-4H3
• InChIKey: DPELOCKBDUDWBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(2-methoxy-5-methylbenzoyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26058742
• LogD (pH = 7.4): 1.6190032
• Log P: 3.6187153
• 摩尔折射率: 102.7061 cm^3
• 极化性: 39.61337 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5