4-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 792516
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)NCc2occc2)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C18H29N3O2/c1-14(2)17-13-21(9-4-8-20(17)12-15-6-7-15)18(22)19-11-16-5-3-10-23-16/h3,5,10,14-15,17H,4,6-9,11-13H2,1-2H3,(H,19,22)
• InChIKey: GNDVOHLSOZWJET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3-isopropyl-1,4-diazepane-1-carboxamide
• 别名: 4-(cyclopropylmethyl)-N-(2-furylmethyl)-3-isopropyl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.957192
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3269252
• LogD (pH = 7.4): -0.13058822
• Log P: 2.083641
• 摩尔折射率: 91.1081 cm^3
• 极化性: 35.385628 Å^3
• 极化表面积: 48.72 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: 2.96
• LOG S: -4.06
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 5