1-(cyclopropylmethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 325245
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)c2oc(cc2)COC)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H30N2O3/c1-14(2)17-12-21(10-4-9-20(17)11-15-5-6-15)19(22)18-8-7-16(24-18)13-23-3/h7-8,14-15,17H,4-6,9-13H2,1-3H3
• InChIKey: GFLQZNAKDRAPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[5-(methoxymethyl)furan-2-carbonyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[5-(methoxymethyl)-2-furoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1419502
• LogD (pH = 7.4): 0.3861938
• Log P: 2.1189895
• 摩尔折射率: 95.0372 cm^3
• 极化性: 36.57578 Å^3
• 极化表面积: 45.92 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: 2.71
• LOG S: -3.95
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6