4-(cyclopropylmethyl)-1-[(5-ethylpyridin-2-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 448404
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1ncc(cc1)CC)CC1CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H31N3O/c1-4-16-7-8-18(21-11-16)13-22-10-9-20(24)23(12-17-5-6-17)19(14-22)15(2)3/h7-8,11,15,17,19H,4-6,9-10,12-14H2,1-3H3
• InChIKey: CFFMGWXMQAJASE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.418509
• LogD (pH = 7.4): 2.8345435
• Log P: 3.0049603
• 摩尔折射率: 97.3508 cm^3
• 极化性: 38.256435 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6