1-(cyclopropylmethyl)-4-[(4-methoxypyridin-2-yl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 746619
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C(CN(Cc2nccc(c2)OC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: COc1ccnc(c1)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H31N3O/c1-15(2)19-14-21(9-4-10-22(19)12-16-5-6-16)13-17-11-18(23-3)7-8-20-17/h7-8,11,15-16,19H,4-6,9-10,12-14H2,1-3H3
• InChIKey: DNMXBLIBYVRSSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(4-methoxypyridin-2-yl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(4-methoxypyridin-2-yl)methyl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(4-methoxypyridin-2-yl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0959436
• LogD (pH = 7.4): -0.3074805
• Log P: 2.6124976
• 摩尔折射率: 94.6567 cm^3
• 极化性: 37.49304 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.83
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6