N-{4-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]phenyl}acetamide

• ChemBase编号: 351918
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(CN(C(=O)c2ccc(NC(=O)C)cc2)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C21H29N3O3/c1-14(2)19-13-23(11-10-20(26)24(19)12-16-4-5-16)21(27)17-6-8-18(9-7-17)22-15(3)25/h6-9,14,16,19H,4-5,10-13H2,1-3H3,(H,22,25)
• InChIKey: KTMVHCAPONIGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carbonyl]phenyl}acetamide
• 别名: N-(4-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.756651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7774761
• LogD (pH = 7.4): 1.7774765
• Log P: 1.7774768
• 摩尔折射率: 105.5798 cm^3
• 极化性: 39.89956 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.3
• LOG S: -3.02
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5