N,N-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)azepan-4-amine

• ChemBase编号: 640640
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: c1(C(=O)N2CCC(N(C)C)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C17H26N2OS/c1-18(2)13-6-5-10-19(11-9-13)17(20)15-12-21-16-8-4-3-7-14(15)16/h12-13H,3-11H2,1-2H3
• InChIKey: IWZHJASETPRXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)azepan-4-amine
• IUPAC传统名: N,N-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)azepan-4-amine
• 别名: N,N-dimethyl-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4-azepanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.25622874
• LogD (pH = 7.4): 0.815671
• Log P: 3.1805427
• 摩尔折射率: 89.5516 cm^3
• 极化性: 33.82478 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.86
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2