1-(cyclopropylmethyl)-4-(2,4-dimethoxybenzoyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 336992
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(c1c(cc(cc1)OC)OC)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H32N2O3/c1-15(2)19-14-23(11-5-10-22(19)13-16-6-7-16)21(24)18-9-8-17(25-3)12-20(18)26-4/h8-9,12,15-16,19H,5-7,10-11,13-14H2,1-4H3
• InChIKey: ZJGQIJHFZWRUET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40432078
• LogD (pH = 7.4): 0.9686596
• Log P: 2.9476225
• 摩尔折射率: 104.1281 cm^3
• 极化性: 40.363197 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.97
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6