4-(cyclopropylmethyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 853183
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1oc2c(c1C)ccc(c2)C)C
• InChI: InChI=1S/C23H30N2O3/c1-14(2)19-13-24(10-9-21(26)25(19)12-17-6-7-17)23(27)22-16(4)18-8-5-15(3)11-20(18)28-22/h5,8,11,14,17,19H,6-7,9-10,12-13H2,1-4H3
• InChIKey: PEPOILKBNYUFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3-isopropyl-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3-isopropyl-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.645733
• LogD (pH = 7.4): 3.6457336
• Log P: 3.6457336
• 摩尔折射率: 109.5178 cm^3
• 极化性: 42.921574 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.55
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4