N,N-dimethyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepan-4-amine

• ChemBase编号: 565412
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(C(=O)N2CCC(N(C)C)CCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccc(o1)CN1CCCC1)C
• InChI: InChI=1S/C18H29N3O2/c1-19(2)15-6-5-12-21(13-9-15)18(22)17-8-7-16(23-17)14-20-10-3-4-11-20/h7-8,15H,3-6,9-14H2,1-2H3
• InChIKey: WXHZJKWWNPGRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]azepan-4-amine
• 别名: N,N-dimethyl-1-[5-(1-pyrrolidinylmethyl)-2-furoyl]-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.6635356
• LogD (pH = 7.4): -1.8417279
• Log P: 1.1428491
• 摩尔折射率: 93.3776 cm^3
• 极化性: 35.56397 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.37
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4