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

• ChemBase编号: 588005
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(NC(=O)C)ccs1
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H29N3O2S/c1-13(2)17-12-22(9-4-8-21(17)11-15-5-6-15)19(24)18-16(7-10-25-18)20-14(3)23/h7,10,13,15,17H,4-6,8-9,11-12H2,1-3H3,(H,20,23)
• InChIKey: PYNQLZCODJKBLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.076139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10451419
• LogD (pH = 7.4): 1.5171233
• Log P: 3.063557
• 摩尔折射率: 102.9546 cm^3
• 极化性: 38.89025 Å^3
• 极化表面积: 52.65 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: 3.3
• LOG S: -4.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5